Pub Date : 2025-11-01DOI: 10.1016/j.flatc.2025.100958
Yulan Fang , Hong Luo , Junwei Li , Lujun Chen , Huihui Xiong
The development of highly sensitive and selective gas sensors for identifying two asthma biomarkers (NO and H2S) presents a significant challenge. Herein, the adsorption characteristics and sensing performance of transition metal-decorated ZrS2 (TM@ZrS2, TM = Co, Ni, Pd, Pt, Rh) monolayers toward NO and H2S were systematically investigated using first-principles calculations. The results reveal that TM decoration effectively modulates the electronic structure, introducing impurity states near the Fermi level that significantly narrow the pristine band gap. Both NO and H2S molecules exhibit strong chemisorption on the TM@ZrS2 surfaces, with substantial adsorption energies ranging from −0.87 eV to −2.36 eV, driven by strong orbital hybridization. These interactions are markedly stronger than those observed with common interfering gases (H2O, O2, N2, CO2, CH4), highlighting the exceptional selectivity of TM@ZrS2 monolayers for the target biomarkers. Remarkably, NO adsorption on the metallic Rh@ZrS2 induces a metal-to-semiconductor transition, resulting in a dramatic change in conductivity indicative of ultra-high sensitivity. In contrast, all TM@ZrS2 systems are identified as promising work function-based sensors for H2S, with a significant work function decrease of up to −15.24 % upon adsorption. Comprehensive analysis reveals that Pt@ZrS2 and Pd@ZrS2 possess high sensitivity and excellent reusability for both NO and H2S detection. This study provides a theoretical foundation for the design of high-performance ZrS2-based sensors for non-invasive asthma diagnosis.
{"title":"Modulating the sensing properties of ZrS2 monolayers via transition metal decorations for selective detection of asthma biomarkers: A first-principles investigation","authors":"Yulan Fang , Hong Luo , Junwei Li , Lujun Chen , Huihui Xiong","doi":"10.1016/j.flatc.2025.100958","DOIUrl":"10.1016/j.flatc.2025.100958","url":null,"abstract":"<div><div>The development of highly sensitive and selective gas sensors for identifying two asthma biomarkers (NO and H<sub>2</sub>S) presents a significant challenge. Herein, the adsorption characteristics and sensing performance of transition metal-decorated ZrS<sub>2</sub> (TM@ZrS<sub>2</sub>, TM = Co, Ni, Pd, Pt, Rh) monolayers toward NO and H<sub>2</sub>S were systematically investigated using first-principles calculations. The results reveal that TM decoration effectively modulates the electronic structure, introducing impurity states near the Fermi level that significantly narrow the pristine band gap. Both NO and H<sub>2</sub>S molecules exhibit strong chemisorption on the TM@ZrS<sub>2</sub> surfaces, with substantial adsorption energies ranging from −0.87 eV to −2.36 eV, driven by strong orbital hybridization. These interactions are markedly stronger than those observed with common interfering gases (H<sub>2</sub>O, O<sub>2</sub>, N<sub>2</sub>, CO<sub>2</sub>, CH<sub>4</sub>), highlighting the exceptional selectivity of TM@ZrS<sub>2</sub> monolayers for the target biomarkers. Remarkably, NO adsorption on the metallic Rh@ZrS<sub>2</sub> induces a metal-to-semiconductor transition, resulting in a dramatic change in conductivity indicative of ultra-high sensitivity. In contrast, all TM@ZrS<sub>2</sub> systems are identified as promising work function-based sensors for H<sub>2</sub>S, with a significant work function decrease of up to −15.24 % upon adsorption. Comprehensive analysis reveals that Pt@ZrS<sub>2</sub> and Pd@ZrS<sub>2</sub> possess high sensitivity and excellent reusability for both NO and H<sub>2</sub>S detection. This study provides a theoretical foundation for the design of high-performance ZrS<sub>2</sub>-based sensors for non-invasive asthma diagnosis.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"54 ","pages":"Article 100958"},"PeriodicalIF":6.2,"publicationDate":"2025-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145413012","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
This work aims to fabricate Carbon Nitride Quantum Dots (CNQDs) reinforced poly (methyl methacrylate) (PMMA) polymer nanocomposites as multifunctional materials for optical, energy harvesting, and tactile sensing applications. CNQDs were synthesized via solution combustion method and incorporated into the PMMA polymer matrix through a solution casting method by varying the CNQDs concentration (0.0–2.0 v/v %). X-ray diffraction (XRD), scanning electron microscopy (SEM) and High Resolution-Transmission Electron Microscopy (HR-TEM), confirmed the phase purity, morphology and uniform dispersion of CNQDs within PMMA matrix. FTIR revealed the interfacial interactions, while Raman confirmed the characteristic molecular vibrations of the polymer nanocomposites. Optical properties were analysed using UV–Visible spectroscopy for the prepared CNQDs and its CNQDs/PMMA polymer nanocomposites. The prepared CNQDs showed maximum absorbance at 218 nm and a band gap of 2.73 eV. An increased trend was observed in the absorbance value as the concentration of CNQDs increased. The prepared polymer nanocomposites showed a direct band gap from 3.7 to 2.4 eV, exhibiting a direct type of semiconducting behaviour. Photoluminescence (PL) spectra exhibited blue emission peaks in the range of 408–421 nm, attributed to surface defect states of CNQDs. The prepared polymer nanocomposites were further employed as electroactive layers in triboelectric nanogenerators (TENGs), where the optimised device (2.0 v/v % CNQDs) achieved an output voltage of 388 V and a current of 72 μA, sufficient to charge commercial capacitors and illuminate 43 LEDs. These results confirm CNQDs/PMMA nanocomposites as potential candidates for future applications in optoelectronics, energy harvesting devices, and wearable electronic skin.
{"title":"Exploring light matter interaction and triboelectric behaviour in carbon nitride quantum dot/ polymethyl methacrylate nanocomposites","authors":"Dhanyashree Hindagudlu Ramesha , Ananya Gurumurthy , Manjushree Nagaraju , Veeranapura Lokesh Yashaswini , Beejaganahalli Kendagannaiah Kendagannaswamy , Kavya Rajanna , Rumana Farheen Sagade Muktar Ahmed , Madhanahalli Ankanathappa Sangamesha , Krishnaveni Sannathammegowda , Unnikrishnan Gopalakrishna Panicker , Beejaganahalli Sangameshwara Madhukar","doi":"10.1016/j.flatc.2025.100976","DOIUrl":"10.1016/j.flatc.2025.100976","url":null,"abstract":"<div><div>This work aims to fabricate Carbon Nitride Quantum Dots (CNQDs) reinforced poly (methyl methacrylate) (PMMA) polymer nanocomposites as multifunctional materials for optical, energy harvesting, and tactile sensing applications. CNQDs were synthesized via solution combustion method and incorporated into the PMMA polymer matrix through a solution casting method by varying the CNQDs concentration (0.0–2.0 <em>v</em>/v %). X-ray diffraction (XRD), scanning electron microscopy (SEM) and High Resolution-Transmission Electron Microscopy (HR-TEM), confirmed the phase purity, morphology and uniform dispersion of CNQDs within PMMA matrix. FTIR revealed the interfacial interactions, while Raman confirmed the characteristic molecular vibrations of the polymer nanocomposites. Optical properties were analysed using UV–Visible spectroscopy for the prepared CNQDs and its CNQDs/PMMA polymer nanocomposites. The prepared CNQDs showed maximum absorbance at 218 nm and a band gap of 2.73 eV. An increased trend was observed in the absorbance value as the concentration of CNQDs increased. The prepared polymer nanocomposites showed a direct band gap from 3.7 to 2.4 eV, exhibiting a direct type of semiconducting behaviour. Photoluminescence (PL) spectra exhibited blue emission peaks in the range of 408–421 nm, attributed to surface defect states of CNQDs. The prepared polymer nanocomposites were further employed as electroactive layers in triboelectric nanogenerators (TENGs), where the optimised device (2.0 <em>v</em>/v % CNQDs) achieved an output voltage of 388 V and a current of 72 μA, sufficient to charge commercial capacitors and illuminate 43 LEDs. These results confirm CNQDs/PMMA nanocomposites as potential candidates for future applications in optoelectronics, energy harvesting devices, and wearable electronic skin.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"54 ","pages":"Article 100976"},"PeriodicalIF":6.2,"publicationDate":"2025-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145614615","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-11-01DOI: 10.1016/j.flatc.2025.100971
Zahra Salmanzadeh-Jamadi , Aziz Habibi-Yangjeh , Alireza Khataee
Lately, there has been significant focus on pharmaceutical contaminants due to their destructive effects on the environment and potential toxicity to animals, humans, and aquatic ecosystems. An effective strategy to address these challenges is the application of heterogeneous photocatalysis utilizing semiconducting materials, which plays a crucial role in mitigating environmental hazards. In this research, bismuth nanoparticles and CuBi2O4–Bi2O2CO3 (denoted as CBO–BOC) were effectively deposited on S-doped g-C3N4 (denoted as SCN) through a simple approach. These photocatalysts were employed to purify water contaminated with four different antibiotics (tetracycline hydrochloride (TCH), cephalexin (CPN), azithromycin (AZM), and metronidazole (MET)) upon visible light. The TCH degradation rate over the optimized Bi/CBO–BOC/SCN nanocomposite reached 99.7 % within 75 min, and the degradation constant was 754 × 10−4 min−1, which was 8.98, 9.08, and 2.52 folds higher than SCN, CBO–BOC, and CBO–BOC/SCN (10 %) photocatalysts, respectively. The enhanced performance was devoted to the presence of metallic bismuth with surface plasmon resonance properties, sulfur doping, and the development of dual Z-type heterojunctions in the developed nanocomposite. This combination promoted the movement of photogenerated electrons while suppressing the recombination of electron/hole pairs, promoted the number of active sites, as well as visible-light harvesting properties. The results provide a simple method for preparing heterogeneous plasmonic photocatalysts for the degradation of common antibiotics, and we expect that they could be applied on a large scale for the treatment of industrial and domestic wastewaters.
{"title":"Plasmonic bismuth and CuBi2O4–Bi2O2CO3 deposition on sulfur-doped g-C3N4 for efficiently removing antibiotics upon visible light","authors":"Zahra Salmanzadeh-Jamadi , Aziz Habibi-Yangjeh , Alireza Khataee","doi":"10.1016/j.flatc.2025.100971","DOIUrl":"10.1016/j.flatc.2025.100971","url":null,"abstract":"<div><div>Lately, there has been significant focus on pharmaceutical contaminants due to their destructive effects on the environment and potential toxicity to animals, humans, and aquatic ecosystems. An effective strategy to address these challenges is the application of heterogeneous photocatalysis utilizing semiconducting materials, which plays a crucial role in mitigating environmental hazards. In this research, bismuth nanoparticles and CuBi<sub>2</sub>O<sub>4</sub>–Bi<sub>2</sub>O<sub>2</sub>CO<sub>3</sub> (denoted as CBO–BOC) were effectively deposited on S-doped g-C<sub>3</sub>N<sub>4</sub> (denoted as SCN) through a simple approach. These photocatalysts were employed to purify water contaminated with four different antibiotics (tetracycline hydrochloride (TCH), cephalexin (CPN), azithromycin (AZM), and metronidazole (MET)) upon visible light. The TCH degradation rate over the optimized Bi/CBO–BOC/SCN nanocomposite reached 99.7 % within 75 min, and the degradation constant was 754 × 10<sup>−4</sup> min<sup>−1</sup>, which was 8.98, 9.08, and 2.52 folds higher than SCN, CBO–BOC, and CBO–BOC/SCN (10 %) photocatalysts, respectively. The enhanced performance was devoted to the presence of metallic bismuth with surface plasmon resonance properties, sulfur doping, and the development of dual Z-type heterojunctions in the developed nanocomposite. This combination promoted the movement of photogenerated electrons while suppressing the recombination of electron/hole pairs, promoted the number of active sites, as well as visible-light harvesting properties. The results provide a simple method for preparing heterogeneous plasmonic photocatalysts for the degradation of common antibiotics, and we expect that they could be applied on a large scale for the treatment of industrial and domestic wastewaters.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"54 ","pages":"Article 100971"},"PeriodicalIF":6.2,"publicationDate":"2025-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145568297","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-11-01DOI: 10.1016/j.flatc.2025.100961
José A.S. Laranjeira , Nicolas F. Martins , Fredy M. Gonzalo , Victor J.R. Rivera , Efracio M. Flores , Pablo A. Denis , Julio R. Sambrano
<div><div>In this study, a first-principles investigation of bimetallic Janus ScTaCO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> MXene is conducted, a novel two-dimensional carbide with Sc and Ta atoms positioned on opposite layers. This structure features lattice parameters of <span><math><mrow><mi>a</mi><mo>=</mo><mi>b</mi><mo>=</mo><mn>3</mn><mo>.</mo><mn>18</mn></mrow></math></span> Å and a cohesive energy of <span><math><mrow><mo>−</mo><mn>5</mn><mo>.</mo><mn>80</mn></mrow></math></span> eV/atom. Phonon dispersion reveals and <em>ab initio</em> molecular dynamics (AIMD) attest to the dynamic and thermal stability of this new material. An indirect band gap is reported, measured at 1.35 eV (2.24 eV) using the PBE (HSE06) method. It exhibits an isotropic onset of optical absorption, starting at 1.4 eV, with an absorption peak in the green-blue range. Evaluating the elastic constants, it was found <span><math><mrow><msub><mrow><mi>C</mi></mrow><mrow><mn>11</mn></mrow></msub><mo>=</mo><msub><mrow><mi>C</mi></mrow><mrow><mn>22</mn></mrow></msub><mo>=</mo><mn>263</mn><mo>.</mo><mn>74</mn><mspace></mspace><mi>N/m</mi></mrow></math></span>, <span><math><mrow><msub><mrow><mi>C</mi></mrow><mrow><mn>12</mn></mrow></msub><mo>=</mo><mn>38</mn><mo>.</mo><mn>45</mn><mspace></mspace><mi>N/m</mi></mrow></math></span>, and <span><math><mrow><msub><mrow><mi>C</mi></mrow><mrow><mn>66</mn></mrow></msub><mo>=</mo><mn>112</mn><mo>.</mo><mn>64</mn><mspace></mspace><mi>N/m</mi></mrow></math></span>, all fulfilling the Born–Huang criteria, which subsequently result in a calculated Young’s modulus of 258 N/m and a Poisson’s ratio of 0.146. Engaging in gas-sensing performance, gases such as NH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>, NH<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>CH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>, NH(CH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>)<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>, and PH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> were examined, revealing adsorption energies between <span><math><mrow><mo>−</mo><mn>0</mn><mo>.</mo><mn>318</mn></mrow></math></span> and <span><math><mrow><mo>−</mo><mn>0</mn><mo>.</mo><mn>917</mn><mspace></mspace><mi>eV</mi></mrow></math></span>. Shifts in work-function up to 0.884 eV were noticed, alongside recovery times between <span><math><mrow><mn>2</mn><mo>.</mo><mn>23</mn><mo>×</mo><mn>1</mn><msup><mrow><mn>0</mn></mrow><mrow><mo>−</mo><mn>7</mn></mrow></msup></mrow></math></span> s for PH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> and <span><math><mrow><mn>2</mn><mo>.</mo><mn>57</mn><mo>×</mo><mn>1</mn><msup><mrow><mn>0</mn></mrow><mrow><mn>3</mn></mrow></msup></mrow></math></span> s for NH(CH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow
{"title":"First-principles investigation of bimetallic Janus ScTaCO2 MXene: Structure, stability, and gas-sensing performance","authors":"José A.S. Laranjeira , Nicolas F. Martins , Fredy M. Gonzalo , Victor J.R. Rivera , Efracio M. Flores , Pablo A. Denis , Julio R. Sambrano","doi":"10.1016/j.flatc.2025.100961","DOIUrl":"10.1016/j.flatc.2025.100961","url":null,"abstract":"<div><div>In this study, a first-principles investigation of bimetallic Janus ScTaCO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> MXene is conducted, a novel two-dimensional carbide with Sc and Ta atoms positioned on opposite layers. This structure features lattice parameters of <span><math><mrow><mi>a</mi><mo>=</mo><mi>b</mi><mo>=</mo><mn>3</mn><mo>.</mo><mn>18</mn></mrow></math></span> Å and a cohesive energy of <span><math><mrow><mo>−</mo><mn>5</mn><mo>.</mo><mn>80</mn></mrow></math></span> eV/atom. Phonon dispersion reveals and <em>ab initio</em> molecular dynamics (AIMD) attest to the dynamic and thermal stability of this new material. An indirect band gap is reported, measured at 1.35 eV (2.24 eV) using the PBE (HSE06) method. It exhibits an isotropic onset of optical absorption, starting at 1.4 eV, with an absorption peak in the green-blue range. Evaluating the elastic constants, it was found <span><math><mrow><msub><mrow><mi>C</mi></mrow><mrow><mn>11</mn></mrow></msub><mo>=</mo><msub><mrow><mi>C</mi></mrow><mrow><mn>22</mn></mrow></msub><mo>=</mo><mn>263</mn><mo>.</mo><mn>74</mn><mspace></mspace><mi>N/m</mi></mrow></math></span>, <span><math><mrow><msub><mrow><mi>C</mi></mrow><mrow><mn>12</mn></mrow></msub><mo>=</mo><mn>38</mn><mo>.</mo><mn>45</mn><mspace></mspace><mi>N/m</mi></mrow></math></span>, and <span><math><mrow><msub><mrow><mi>C</mi></mrow><mrow><mn>66</mn></mrow></msub><mo>=</mo><mn>112</mn><mo>.</mo><mn>64</mn><mspace></mspace><mi>N/m</mi></mrow></math></span>, all fulfilling the Born–Huang criteria, which subsequently result in a calculated Young’s modulus of 258 N/m and a Poisson’s ratio of 0.146. Engaging in gas-sensing performance, gases such as NH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>, NH<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>CH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>, NH(CH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>)<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>, and PH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> were examined, revealing adsorption energies between <span><math><mrow><mo>−</mo><mn>0</mn><mo>.</mo><mn>318</mn></mrow></math></span> and <span><math><mrow><mo>−</mo><mn>0</mn><mo>.</mo><mn>917</mn><mspace></mspace><mi>eV</mi></mrow></math></span>. Shifts in work-function up to 0.884 eV were noticed, alongside recovery times between <span><math><mrow><mn>2</mn><mo>.</mo><mn>23</mn><mo>×</mo><mn>1</mn><msup><mrow><mn>0</mn></mrow><mrow><mo>−</mo><mn>7</mn></mrow></msup></mrow></math></span> s for PH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> and <span><math><mrow><mn>2</mn><mo>.</mo><mn>57</mn><mo>×</mo><mn>1</mn><msup><mrow><mn>0</mn></mrow><mrow><mn>3</mn></mrow></msup></mrow></math></span> s for NH(CH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"54 ","pages":"Article 100961"},"PeriodicalIF":6.2,"publicationDate":"2025-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145462871","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Boron-doped graphene was synthesized from electrochemically exfoliated graphene (EEG) in Cyrene, DMF or NMP solvents, followed by freeze-drying and thermal treatment. Comprehensive characterization (Raman, XRD, FTIR, VSM) reveals that solvent selection influences the doping mechanism and resulting structure. Cyrene’s high viscosity promotes a porous architecture during freeze-drying, preserving EEG quality and enabling boron intercalation between graphene layers. This is evidenced by distinct signatures: a Raman sub-peak near the G band, the sharpening of the (002) XRD peak, and a magnetic transition from paramagnetic to diamagnetic behavior—analogous to lithium-intercalated graphite. In contrast, DMF and NMP lead to boron binding primarily at defects or edges, with significantly lower boron concentrations, resulting in weak turbostratic stacking, broader XRD peaks, and suppressed magnetic responses. These findings suggest that solvent properties, particularly viscosity, play a key role in determining the efficiency of boron doping and the resulting structural organization of the graphene-based materials.
{"title":"Structural and magnetic response of liquid-phase exfoliated graphene induced by boron doping","authors":"Sergio Morales , Johanns Canaval , Viviana Gomez , Gustavo A. Orozco , Yenny Hernandez","doi":"10.1016/j.flatc.2025.100967","DOIUrl":"10.1016/j.flatc.2025.100967","url":null,"abstract":"<div><div>Boron-doped graphene was synthesized from electrochemically exfoliated graphene (EEG) in Cyrene, DMF or NMP solvents, followed by freeze-drying and thermal treatment. Comprehensive characterization (Raman, XRD, FTIR, VSM) reveals that solvent selection influences the doping mechanism and resulting structure. Cyrene’s high viscosity promotes a porous architecture during freeze-drying, preserving EEG quality and enabling boron intercalation between graphene layers. This is evidenced by distinct signatures: a Raman sub-peak near the G band, the sharpening of the (002) XRD peak, and a magnetic transition from paramagnetic to diamagnetic behavior—analogous to lithium-intercalated graphite. In contrast, DMF and NMP lead to boron binding primarily at defects or edges, with significantly lower boron concentrations, resulting in weak turbostratic stacking, broader XRD peaks, and suppressed magnetic responses. These findings suggest that solvent properties, particularly viscosity, play a key role in determining the efficiency of boron doping and the resulting structural organization of the graphene-based materials.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"54 ","pages":"Article 100967"},"PeriodicalIF":6.2,"publicationDate":"2025-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145614613","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Paper-based sensors have shown significant application due to their wide source of raw materials, low cost and biodegradability. This study aims to develop a novel, eco-friendly paper-based pressure sensor using corn stover as a raw material, offering a sustainable alternative to conventional sensing materials. Fibers are extracted from corn stover through alkaline cooking, followed by pulp preparation with chemical reagents. The pulp is then blended with a dispersed multi-walled carbon nanotubes (MWCNTs) solution to form a conductive composite. The sensing layer is fabricated via vacuum filtration and subsequent drying, resulting in a flexible and conductive paper substrate. The sensor exhibits a board sensing range (0–40.7 kPa) with high sensitivities of 15.13 kPa−1 (0–11.7 kPa) and 10.21 kPa−1 (11.7–24.5 kPa), along with rapid response and recovery time of 330 and 248 ms, respectively. The sensors enable monitoring of human physiological signals (such as pulse) and joint movements, along with posture correction. Furthermore, the sensor array demonstrates the capability to collect both spatial distributions and intensity signals of pressure. The results demonstrate the potential applications in flexible electronic devices.
{"title":"Flexible pressure sensors based on multi-walled carbon nanotubes and corn stover fiber paper","authors":"Jijun Ding, Panting Zheng, Yongfeng Qu, Haixia Chen, Boquan Ren","doi":"10.1016/j.flatc.2025.100972","DOIUrl":"10.1016/j.flatc.2025.100972","url":null,"abstract":"<div><div>Paper-based sensors have shown significant application due to their wide source of raw materials, low cost and biodegradability. This study aims to develop a novel, eco-friendly paper-based pressure sensor using corn stover as a raw material, offering a sustainable alternative to conventional sensing materials. Fibers are extracted from corn stover through alkaline cooking, followed by pulp preparation with chemical reagents. The pulp is then blended with a dispersed multi-walled carbon nanotubes (MWCNTs) solution to form a conductive composite. The sensing layer is fabricated via vacuum filtration and subsequent drying, resulting in a flexible and conductive paper substrate. The sensor exhibits a board sensing range (0–40.7 kPa) with high sensitivities of 15.13 kPa<sup>−1</sup> (0–11.7 kPa) and 10.21 kPa<sup>−1</sup> (11.7–24.5 kPa), along with rapid response and recovery time of 330 and 248 ms, respectively. The sensors enable monitoring of human physiological signals (such as pulse) and joint movements, along with posture correction. Furthermore, the sensor array demonstrates the capability to collect both spatial distributions and intensity signals of pressure. The results demonstrate the potential applications in flexible electronic devices.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"54 ","pages":"Article 100972"},"PeriodicalIF":6.2,"publicationDate":"2025-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145614614","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-11-01DOI: 10.1016/j.flatc.2025.100970
Joanna Breczko , Diana M. Bobrowska , Adam Mizera , Patrycja Wilczewska , Katarzyna Gdula , Paweł Dubnicki , Sylwia Zięba , Agata Blacha-Grzechnik , Karolina H. Markiewicz , Kinga Cieciuch , Krzysztof Winkler
The study focuses on the formation of poly(p-phenylene) composites containing graphene oxide (PPP/GO) as well as graphene quantum dots (PPP/GQDs). The composite components were coupled via non-covalent interplanar π-π interactions. Due to differences in the size of the carbon components, both studied composites exhibit different morphology. In the case of PPP/GO, the polymer is deposited on the surface of the graphene sheets forming agglomerates of irregular plates. In the PPP/GQDs composite, zero-dimensional dots are uniformly distributed in polymer spheres with a diameter of approximately 45–50 nm. The presence of carbon nanoparticles in the composite also results in the significance increase in the surface area and porosity of the synthesized materials. An in-depth study of the electron structure based on computational calculations, as well as voltammetric and spectroscopic measurements, enabled a comparison of the energy gap values and the position of the HOMO and LUMO levels of PPP, PPP/GO, and PPP/GQDs. The presence of carbon nanostructures in the composite leads to the decrease of the HOMO-LUMO energy gap. The innovative results of this work confirm that the size of flat carbon nanostructures (GO vs. GQDs) significantly affects the morphology, dispersion homogeneity, and optoelectronic properties of PPP composites, which results from non-covalent π-π interactions between the components.
该研究的重点是形成含有氧化石墨烯（PPP/GO）和石墨烯量子点（PPP/GQDs）的聚（对苯）复合材料。复合组分通过非共价面间π-π相互作用耦合。由于碳组分的大小不同，两种复合材料表现出不同的形貌。在PPP/GO的情况下，聚合物沉积在石墨烯片的表面，形成不规则板的团块。在PPP/GQDs复合材料中，零维点均匀分布在直径约为45-50 nm的聚合物球中。复合材料中碳纳米颗粒的存在也导致合成材料的表面积和孔隙率显著增加。基于计算计算以及伏安和光谱测量对电子结构进行了深入研究，比较了PPP、PPP/GO和PPP/GQDs的能隙值和HOMO和LUMO能级的位置。复合材料中碳纳米结构的存在使HOMO-LUMO能隙减小。这项工作的创新结果证实，扁平碳纳米结构（GO vs. GQDs）的尺寸显著影响PPP复合材料的形态、分散均匀性和光电性能，这是由组件之间的非共价π-π相互作用造成的。
{"title":"Effect of graphene oxide and graphene quantum dots on morphology and electronic properties of composites containing poly(p-phenylene)","authors":"Joanna Breczko , Diana M. Bobrowska , Adam Mizera , Patrycja Wilczewska , Katarzyna Gdula , Paweł Dubnicki , Sylwia Zięba , Agata Blacha-Grzechnik , Karolina H. Markiewicz , Kinga Cieciuch , Krzysztof Winkler","doi":"10.1016/j.flatc.2025.100970","DOIUrl":"10.1016/j.flatc.2025.100970","url":null,"abstract":"<div><div>The study focuses on the formation of poly(<em>p</em>-phenylene) composites containing graphene oxide (PPP/GO) as well as graphene quantum dots (PPP/GQDs). The composite components were coupled via non-covalent interplanar π-π interactions. Due to differences in the size of the carbon components, both studied composites exhibit different morphology. In the case of PPP/GO, the polymer is deposited on the surface of the graphene sheets forming agglomerates of irregular plates. In the PPP/GQDs composite, zero-dimensional dots are uniformly distributed in polymer spheres with a diameter of approximately 45–50 nm. The presence of carbon nanoparticles in the composite also results in the significance increase in the surface area and porosity of the synthesized materials. An in-depth study of the electron structure based on computational calculations, as well as voltammetric and spectroscopic measurements, enabled a comparison of the energy gap values and the position of the HOMO and LUMO levels of PPP, PPP/GO, and PPP/GQDs. The presence of carbon nanostructures in the composite leads to the decrease of the HOMO-LUMO energy gap. The innovative results of this work confirm that the size of flat carbon nanostructures (GO vs. GQDs) significantly affects the morphology, dispersion homogeneity, and optoelectronic properties of PPP composites, which results from non-covalent π-π interactions between the components.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"54 ","pages":"Article 100970"},"PeriodicalIF":6.2,"publicationDate":"2025-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145568253","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Two-dimensional transition metal dichalcogenides (TMDs) are considered an attractive candidate for future optoelectronic devices due to their direct bandgap and strong light-matter interaction. However, the synthesis methods and chemical environment, especially the choice of solvent, play a key role in tuning the optical properties of TMDs by influencing the defect formation and structural modifications. In this study, we present laser-assisted synthesis and a comparative study of MoS2 and WS2 nanomaterials formed under three different chemical environments, such as deionized water (neutral), NaOH (basic) solution, and concentrated H2SO4 (acidic) solution. We further demonstrated that the chemical environment during the synthesis has a critical effect on the degree of defect formation and tuning of their fluorescence properties. We found that MoS2 and WS2 nanomaterials formed from concentrated H2SO4 show strong fluorescence due to defect passivation, and also, there is a phase transition from 2H to 1 T phase formed under NaOH solution. Hence, this work highlights the importance of solvent conditions in engineering the optical characteristics of TMDs via the laser ablation route, offering a valuable route to broaden their practical application in the field of optoelectronic devices.
{"title":"Defect passivation and optical tuning of laser-ablated MoS2/MoO3 and WS2/WO3 hybrid structures under different chemical environments","authors":"Bhasha Sathyan , Vishnu Raj , Prathap Chockalingam , Jobin Cyriac","doi":"10.1016/j.flatc.2025.100968","DOIUrl":"10.1016/j.flatc.2025.100968","url":null,"abstract":"<div><div>Two-dimensional transition metal dichalcogenides (TMDs) are considered an attractive candidate for future optoelectronic devices due to their direct bandgap and strong light-matter interaction. However, the synthesis methods and chemical environment, especially the choice of solvent, play a key role in tuning the optical properties of TMDs by influencing the defect formation and structural modifications. In this study, we present laser-assisted synthesis and a comparative study of MoS<sub>2</sub> and WS<sub>2</sub> nanomaterials formed under three different chemical environments, such as deionized water (neutral), NaOH (basic) solution, and concentrated H<sub>2</sub>SO<sub>4</sub> (acidic) solution. We further demonstrated that the chemical environment during the synthesis has a critical effect on the degree of defect formation and tuning of their fluorescence properties. We found that MoS<sub>2</sub> and WS<sub>2</sub> nanomaterials formed from concentrated H<sub>2</sub>SO<sub>4</sub> show strong fluorescence due to defect passivation, and also, there is a phase transition from 2H to 1 T phase formed under NaOH solution. Hence, this work highlights the importance of solvent conditions in engineering the optical characteristics of TMDs via the laser ablation route, offering a valuable route to broaden their practical application in the field of optoelectronic devices.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"54 ","pages":"Article 100968"},"PeriodicalIF":6.2,"publicationDate":"2025-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145568254","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-11-01DOI: 10.1016/j.flatc.2025.100965
Chenxuan Xu , Junjie Yang , Wen Xu , Jie Fang , Nianhua Guan , Linjun Si , Weifeng Shen , Binbin Wen , Wanxin Mai , R. Chenna Krishna Reddy , Yongbo Wu , Xiaoming Lin
With the growth in the demand for sustainable energy, the development of efficient energy storage systems is of vital importance. Supercapacitors have attracted much attention due to their fast charging and discharging characteristics, but their performance is limited by the conductivity and stability of the electrode materials. This study proposes an environmentally friendly and scalable solid-phase synthesis strategy for in-situ preparation of NiS/V2O3/C heterogeneous nanostructures for high-performance supercapacitors. NiS/V2O3/C nanomaterials were obtained through vulcanization calcination by controlling the thermal annealing process. The construction of composite material heterojunctions can form an internal electric field, which greatly promotes charge transfer. Meanwhile, the high sulfur content and diverse valence states provide abundant redox active sites. Thanks to the unique synergistic effect and structure, the NiS/V2O3/C electrode exhibits excellent electrochemical performance in the 6 M KOH electrolyte: the specific capacity reaches 996 F g−1 at A current density of 1 A g−1, and the capacity retention rate after 3000 cycles was 76.2 %. This method provides a new idea for the large-scale preparation of polymetallic sulfide electrode materials and is expected to promote the development of high energy/power density energy storage devices.
随着可持续能源需求的增长，开发高效的储能系统至关重要。超级电容器因其快速充放电特性而备受关注，但其性能受到电极材料导电性和稳定性的限制。本研究提出了一种环境友好且可扩展的固相合成策略，用于原位制备高性能超级电容器用NiS/V2O3/C非均相纳米结构。通过控制热退火工艺，通过硫化煅烧制备了NiS/V2O3/C纳米材料。复合材料异质结的构建可以形成内部电场，极大地促进电荷的转移。同时，高含硫量和多种价态提供了丰富的氧化还原活性位点。由于独特的协同效应和结构，NiS/V2O3/C电极在6 M KOH电解液中表现出优异的电化学性能：在电流密度为1 A g−1时，比容量达到996 F g−1，循环3000次后容量保持率为76.2%。该方法为大规模制备多金属硫化物电极材料提供了新的思路，有望推动高能量/功率密度储能器件的发展。
{"title":"Structural design of MOF-derived NiS/V2O3/C heterogeneous nanostructures for high-performance supercapacitors","authors":"Chenxuan Xu , Junjie Yang , Wen Xu , Jie Fang , Nianhua Guan , Linjun Si , Weifeng Shen , Binbin Wen , Wanxin Mai , R. Chenna Krishna Reddy , Yongbo Wu , Xiaoming Lin","doi":"10.1016/j.flatc.2025.100965","DOIUrl":"10.1016/j.flatc.2025.100965","url":null,"abstract":"<div><div>With the growth in the demand for sustainable energy, the development of efficient energy storage systems is of vital importance. Supercapacitors have attracted much attention due to their fast charging and discharging characteristics, but their performance is limited by the conductivity and stability of the electrode materials. This study proposes an environmentally friendly and scalable solid-phase synthesis strategy for in-situ preparation of NiS/V<sub>2</sub>O<sub>3</sub>/C heterogeneous nanostructures for high-performance supercapacitors. NiS/V<sub>2</sub>O<sub>3</sub>/C nanomaterials were obtained through vulcanization calcination by controlling the thermal annealing process. The construction of composite material heterojunctions can form an internal electric field, which greatly promotes charge transfer. Meanwhile, the high sulfur content and diverse valence states provide abundant redox active sites. Thanks to the unique synergistic effect and structure, the NiS/V<sub>2</sub>O<sub>3</sub>/C electrode exhibits excellent electrochemical performance in the 6 M KOH electrolyte: the specific capacity reaches 996 F g<sup>−1</sup> at A current density of 1 A g<sup>−1</sup>, and the capacity retention rate after 3000 cycles was 76.2 %. This method provides a new idea for the large-scale preparation of polymetallic sulfide electrode materials and is expected to promote the development of high energy/power density energy storage devices.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"54 ","pages":"Article 100965"},"PeriodicalIF":6.2,"publicationDate":"2025-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145413011","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-11-01DOI: 10.1016/j.flatc.2025.100969
Beatriz P. de Sousa , Leonardo Amaral , Ana L. Daniel-da-Silva , Tito Trindade , Gil Gonçalves , Sara Fateixa
Growing concerns among consumers and regulatory authorities regarding food safety have highlighted the need for effective detection and removal of hazardous substances. Rhodamine B (RhB), an illegal food dye with known genotoxic and carcinogenic properties, poses a significant threat to food safety and human health. In this study, we report for the first time the fabrication of multifunctional hybrid films composed of graphene oxide (GO) and molybdenum disulfide (MoS2) nanosheets for the dual purpose of RhB removal and surface-enhanced Raman scattering (SERS) detection. Hybrid films were engineered by varying the relative concentrations and compositions of the GO and MoS2. Structural analysis revealed that the increased MoS2 content in the hybrid films resulted in the formation of two distinct regions, a dense MoS2-rich bottom layer and a GO-enriched upper layer. Adsorption studies showed that the RhB removal efficiency increased with MoS2 content, achieving up to 99.9 % removal with films composed entirely of MoS2 (100 wt%). SERS analysis revealed a relationship between the MoS2 and GO content in the hybrid films and the Raman signal intensity of RhB. These outcomes can be attributed to the differences in the molecular interactions between RhB and the individual film components of the sensors. To balance the high adsorption efficiency with sensitive detection, hybrid films containing 75 and 100 wt% MoS2 (GO/MoS2_25/75, GO/MoS2_0/100, respectively) were selected for further validation. The proof-of-concept was demonstrated using RhB-spiked sweet pepper powder, where the GO/MoS2_0/100 film achieved a detection limit of 0.01 wt% (100 ppm), and the GO/MoS₂_25/75 film detected as low as 0.1 wt% (1000 ppm). In addition, RhB was detected in complex water samples, namely wastewater, mineral water, tap water, and Aveiro Estuary water, using the GO/MoS2_0/100 film, with a detection limit of 100 nM for the latter. Overall, this study introduces a new class of multifunctional 2D-material-based hybrid films that merge adsorption and SERS sensing capabilities within a single architecture, offering a technologically meaningful and simple approach for ultrasensitive, on-site monitoring and removal of illicit food dyes and related contaminants.
{"title":"2D materials-based hybrid films for rhodamine B removal and SERS detection","authors":"Beatriz P. de Sousa , Leonardo Amaral , Ana L. Daniel-da-Silva , Tito Trindade , Gil Gonçalves , Sara Fateixa","doi":"10.1016/j.flatc.2025.100969","DOIUrl":"10.1016/j.flatc.2025.100969","url":null,"abstract":"<div><div>Growing concerns among consumers and regulatory authorities regarding food safety have highlighted the need for effective detection and removal of hazardous substances. Rhodamine B (RhB), an illegal food dye with known genotoxic and carcinogenic properties, poses a significant threat to food safety and human health. In this study, we report for the first time the fabrication of multifunctional hybrid films composed of graphene oxide (GO) and molybdenum disulfide (MoS<sub>2</sub>) nanosheets for the dual purpose of RhB removal and surface-enhanced Raman scattering (SERS) detection. Hybrid films were engineered by varying the relative concentrations and compositions of the GO and MoS<sub>2</sub>. Structural analysis revealed that the increased MoS<sub>2</sub> content in the hybrid films resulted in the formation of two distinct regions, a dense MoS<sub>2</sub>-rich bottom layer and a GO-enriched upper layer. Adsorption studies showed that the RhB removal efficiency increased with MoS<sub>2</sub> content, achieving up to 99.9 % removal with films composed entirely of MoS<sub>2</sub> (100 wt%). SERS analysis revealed a relationship between the MoS<sub>2</sub> and GO content in the hybrid films and the Raman signal intensity of RhB. These outcomes can be attributed to the differences in the molecular interactions between RhB and the individual film components of the sensors. To balance the high adsorption efficiency with sensitive detection, hybrid films containing 75 and 100 wt% MoS<sub>2</sub> (GO/MoS<sub>2</sub>_25/75, GO/MoS<sub>2</sub>_0/100, respectively) were selected for further validation. The proof-of-concept was demonstrated using RhB-spiked sweet pepper powder, where the GO/MoS<sub>2</sub>_0/100 film achieved a detection limit of 0.01 wt% (100 ppm), and the GO/MoS₂_25/75 film detected as low as 0.1 wt% (1000 ppm). In addition, RhB was detected in complex water samples, namely wastewater, mineral water, tap water, and Aveiro Estuary water, using the GO/MoS<sub>2</sub>_0/100 film, with a detection limit of 100 nM for the latter. Overall, this study introduces a new class of multifunctional 2D-material-based hybrid films that merge adsorption and SERS sensing capabilities within a single architecture, offering a technologically meaningful and simple approach for ultrasensitive, on-site monitoring and removal of illicit food dyes and related contaminants.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"54 ","pages":"Article 100969"},"PeriodicalIF":6.2,"publicationDate":"2025-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145568255","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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