Pub Date : 2025-11-01Epub Date: 2025-10-15DOI: 10.1016/j.flatc.2025.100955
Rachel Rui Xia Lim , Alessandro Carvani , Adriano Ambrosi , Richard D. Webster , Alessandra Bonanni
Accurate detection, scaled-up testing and on-site monitoring are key attributes in effective and efficient management of pandemic outbreaks. In response to the urgent need for rapid and reliable detection of viral infections, this study investigates the use of graphdiyne—a novel two-dimensional carbon allotrope—as a platform for label-free electrochemical biosensing.
The RNA-dependent RNA polymerase (RdRp) fragment, immobilized on the graphdiyne surface, served as the probe for capturing the target gene specific to SARS-CoV-2. This biorecognition event was subsequently detected through electrochemical impedance spectroscopy.
The graphdiyne material demonstrated a strong adsorption ability with DNA molecules, which enabled a high selectivity in distinguishing the target sequence from mutant and non-complementary sequences, making the resulting genosensor applicable even when the detected virus undergoes mutations over time. A limit of detection in the nanomolar range was achieved, with a linear dynamic range of the response between 10−9 M to 10−5 M.
Coupled with the disposable printed electrodes that are portable and miniaturized sensing platforms, our developed approach can enable label-free detection to be mass-performed outside of routine laboratories.
{"title":"Graphdiyne-enhanced impedimetric detection of virus-induced infections","authors":"Rachel Rui Xia Lim , Alessandro Carvani , Adriano Ambrosi , Richard D. Webster , Alessandra Bonanni","doi":"10.1016/j.flatc.2025.100955","DOIUrl":"10.1016/j.flatc.2025.100955","url":null,"abstract":"<div><div>Accurate detection, scaled-up testing and on-site monitoring are key attributes in effective and efficient management of pandemic outbreaks. In response to the urgent need for rapid and reliable detection of viral infections, this study investigates the use of graphdiyne—a novel two-dimensional carbon allotrope—as a platform for label-free electrochemical biosensing.</div><div>The RNA-dependent RNA polymerase (RdRp) fragment, immobilized on the graphdiyne surface, served as the probe for capturing the target gene specific to SARS-CoV-2. This biorecognition event was subsequently detected through electrochemical impedance spectroscopy.</div><div>The graphdiyne material demonstrated a strong adsorption ability with DNA molecules, which enabled a high selectivity in distinguishing the target sequence from mutant and non-complementary sequences, making the resulting genosensor applicable even when the detected virus undergoes mutations over time. A limit of detection in the nanomolar range was achieved, with a linear dynamic range of the response between 10<sup>−9</sup> M to 10<sup>−5</sup> M.</div><div>Coupled with the disposable printed electrodes that are portable and miniaturized sensing platforms, our developed approach can enable label-free detection to be mass-performed outside of routine laboratories.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"54 ","pages":"Article 100955"},"PeriodicalIF":6.2,"publicationDate":"2025-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145358719","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 : 2025-11-01Epub Date: 2025-09-05DOI: 10.1016/j.flatc.2025.100929
Adriana C. da Silva , Thiago S. da Sena , Igor G.S. Oliveira , Fausto E. Bimbi Junior , Oswaldo C. Junior , Robson S. Souto , Michael M. Baruch , João P.P. Encide , Kathia M. Honorio , Marcos R.V. Lanza , Adriana E. de Carvalho , Willyam R.P. Barros
In this study, an inexpensive, easy-to-make screen-printed electrochemical (SPE) sensor was developed and applied for diuron (DIU) detection in Brazilian crops. The SPE was modified with a hybrid nanocomposite, which consisted of functionalized carbon nanotubes, chitosan and silver nanoparticles (f-MWCNT@Chi-AgNPs). The AgNPs were obtained through a simple and rapid green synthesis using lemon leaf extract as a reducing agent. The sensor exhibits irreversible electrochemical behavior with a diffusion-controlled response. The SPE-modified sensor when applied for DIU detection, was obtained a wide linear range (0.02–50.0 μM), a low LOD (0.005 μM), and a high sensitivity. Experimental variables, such as pH and scan rate were optimized, with pH 7.0 identified as the optimal medium. The modified SPE sensor demonstrated excellent selectivity against common interferents, operational stability, and no memory effect. The DFT analysis, from the M06-2X and B3LYP functionals, and the Def2-SVP basis set, reveals that the DIU molecule is a moderate electrophile. These data suggest the SPE/f-MWCNT@Chi-AgNPs are both highly reactive and stable for DIU oxidation. Its practical applicability was confirmed through the analysis of real samples (orange fruit, orange juice, tangerine, sugarcane and tomato), where recovery rates between 100.09 and 110.61 % were obtained, with RSD below 4.0 %. The combination of conductive materials with porous structure and sustainable synthesis yielded an efficient analytical platform. The proposed sensor can be employed as a viable, rapid and effective alternative tool for monitoring pesticide residues in complex matrices, with strong potential for application in environmental and food quality analysis.
{"title":"Electrochemical determination of Diuron in Brazilian crops: f-MWCNT@Chi-AgNPs nanocomposite-modified screen-printed electrode for food safety monitoring","authors":"Adriana C. da Silva , Thiago S. da Sena , Igor G.S. Oliveira , Fausto E. Bimbi Junior , Oswaldo C. Junior , Robson S. Souto , Michael M. Baruch , João P.P. Encide , Kathia M. Honorio , Marcos R.V. Lanza , Adriana E. de Carvalho , Willyam R.P. Barros","doi":"10.1016/j.flatc.2025.100929","DOIUrl":"10.1016/j.flatc.2025.100929","url":null,"abstract":"<div><div>In this study, an inexpensive, easy-to-make screen-printed electrochemical (SPE) sensor was developed and applied for diuron (DIU) detection in Brazilian crops. The SPE was modified with a hybrid nanocomposite, which consisted of functionalized carbon nanotubes, chitosan and silver nanoparticles (<em>f-</em>MWCNT@Chi-AgNPs). The AgNPs were obtained through a simple and rapid green synthesis using lemon leaf extract as a reducing agent. The sensor exhibits irreversible electrochemical behavior with a diffusion-controlled response. The SPE-modified sensor when applied for DIU detection, was obtained a wide linear range (0.02–50.0 μM), a low LOD (0.005 μM), and a high sensitivity. Experimental variables, such as pH and scan rate were optimized, with pH 7.0 identified as the optimal medium. The modified SPE sensor demonstrated excellent selectivity against common interferents, operational stability, and no memory effect. The DFT analysis, from the M06-2X and B3LYP functionals, and the Def2-SVP basis set, reveals that the DIU molecule is a moderate electrophile. These data suggest the SPE/<em>f-</em>MWCNT@Chi-AgNPs are both highly reactive and stable for DIU oxidation. Its practical applicability was confirmed through the analysis of real samples (orange fruit, orange juice, tangerine, sugarcane and tomato), where recovery rates between 100.09 and 110.61 % were obtained, with RSD below 4.0 %. The combination of conductive materials with porous structure and sustainable synthesis yielded an efficient analytical platform. The proposed sensor can be employed as a viable, rapid and effective alternative tool for monitoring pesticide residues in complex matrices, with strong potential for application in environmental and food quality analysis.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"54 ","pages":"Article 100929"},"PeriodicalIF":6.2,"publicationDate":"2025-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145019314","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 : 2025-11-01Epub Date: 2025-10-03DOI: 10.1016/j.flatc.2025.100947
Malathi Arumugam , N. Subha , A. Ravi Sankar , Thillai Sivakumar Natarajan , Hsi-Hsien Yang
Photocatalytic technology is advancing rapidly, offering enormous potential for fostering a sustainable future. Its ability to enable clean energy production through eco-friendly applications has made it a key component of global sustainability efforts. Layered double hydroxides (LDHs) have emerged as promising photocatalysts owing to their unique structural, electronic, and chemical properties. These qualities place LDHs at the forefront of addressing emerging energy and environmental challenges, further strengthening their importance in photocatalytic applications. The various compositions of LDHs, achieved through the selective variation of metal cations (M2+ and M3+), enable precise bandgap engineering to optimize light absorption. Furthermore, LDHs exhibit remarkable stability under ultraviolet and visible light, ensuring their durability over time. Their light-harvesting and catalytic activities are further enhanced when integrated with other materials, thereby expanding their application scope. These synergistic properties enable LDHs to excel in photocatalytic processes aimed at clean and sustainable energy generation. This review emphasizes LDH-based heterostructures for photocatalytic energy conversion, particularly in hydrogen (H2) production and carbon dioxide (CO2) reduction, highlighting their considerable potential to drive the development of a durable LDH photocatalytic system for future sustainable energy solutions is also presented.
{"title":"Layered double hydroxide materials based next-generation photocatalytic system for CO2 reduction and H2 production applications","authors":"Malathi Arumugam , N. Subha , A. Ravi Sankar , Thillai Sivakumar Natarajan , Hsi-Hsien Yang","doi":"10.1016/j.flatc.2025.100947","DOIUrl":"10.1016/j.flatc.2025.100947","url":null,"abstract":"<div><div>Photocatalytic technology is advancing rapidly, offering enormous potential for fostering a sustainable future. Its ability to enable clean energy production through eco-friendly applications has made it a key component of global sustainability efforts. Layered double hydroxides (LDHs) have emerged as promising photocatalysts owing to their unique structural, electronic, and chemical properties. These qualities place LDHs at the forefront of addressing emerging energy and environmental challenges, further strengthening their importance in photocatalytic applications. The various compositions of LDHs, achieved through the selective variation of metal cations (M<sup>2+</sup> and M<sup>3+</sup>), enable precise bandgap engineering to optimize light absorption. Furthermore, LDHs exhibit remarkable stability under ultraviolet and visible light, ensuring their durability over time. Their light-harvesting and catalytic activities are further enhanced when integrated with other materials, thereby expanding their application scope. These synergistic properties enable LDHs to excel in photocatalytic processes aimed at clean and sustainable energy generation. This review emphasizes LDH-based heterostructures for photocatalytic energy conversion, particularly in hydrogen (H<sub>2</sub>) production and carbon dioxide (CO<sub>2</sub>) reduction, highlighting their considerable potential to drive the development of a durable LDH photocatalytic system for future sustainable energy solutions is also presented.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"54 ","pages":"Article 100947"},"PeriodicalIF":6.2,"publicationDate":"2025-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145263268","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 : 2025-11-01Epub Date: 2025-09-16DOI: 10.1016/j.flatc.2025.100939
Maciej J. Szary
Molybdenum-based transition-metal dichalcogenides (TMDs) are promising catalysts for key electro- and photochemical reactions, including CO2 reduction (CRR), N2 reduction (NRR), and hydrogen evolution (HER). However, their catalytic performance is inherently limited by the low reactivity of their basal planes, necessitating structural modifications to expose chemically active transition-metal sites. Here, we provide fundamental insights into chalcogen-vacancy engineering in Mo-based TMDs. Using large-scale density functional theory (DFT) computations, including NVT ab initio molecular dynamics (AIMD) and density functional perturbation theory (DFPT), we examine 400 adsorption cases across three TMD monolayers — MoS2, MoSe2, and MoTe2 — considering both pristine and defective structures with three chalcogen-vacancy sizes, as well as six molecular species (N2, O2, NO, CO, CO2, and NO2). Our findings reveal that vacancy effects are highly selective, with adsorption enhancements varying significantly by molecular species. While larger vacancies generally strengthen adsorption across all TMDs, they also amplify intrinsic physicochemical differences. MoTe2 exhibits the highest binding energies and molecular deformation, followed by MoSe2 and MoS2. Notably, vacancy-engineered TMDs demonstrate promising adsorption for N2 and CO2, with activation-to-binding ratios surpassing many conventional catalysts. By strategically selecting TMD compositions and tailoring vacancy sizes, adsorption strength and molecular activation can be finely optimized, leading to distinct thermodynamic favorability. Our results show defective MoS2 favors CO2 capture and activation for CRR but suppresses NRR and modestly limits HER, whereas MoTe2 suppresses HER while promoting both NRR and CRR. These insights establish chalcogen selection as critical parameter in defect engineering, paving the way for rational design of advanced catalytic materials.
{"title":"Rational design of defect-engineered TMDs: Unlocking active sites for selective capture and catalysis in MoS2, MoSe2, and MoTe2","authors":"Maciej J. Szary","doi":"10.1016/j.flatc.2025.100939","DOIUrl":"10.1016/j.flatc.2025.100939","url":null,"abstract":"<div><div>Molybdenum-based transition-metal dichalcogenides (TMDs) are promising catalysts for key electro- and photochemical reactions, including CO<sub>2</sub> reduction (CRR), N<sub>2</sub> reduction (NRR), and hydrogen evolution (HER). However, their catalytic performance is inherently limited by the low reactivity of their basal planes, necessitating structural modifications to expose chemically active transition-metal sites. Here, we provide fundamental insights into chalcogen-vacancy engineering in Mo-based TMDs. Using large-scale density functional theory (DFT) computations, including NVT ab initio molecular dynamics (AIMD) and density functional perturbation theory (DFPT), we examine 400 adsorption cases across three TMD monolayers — MoS<sub>2</sub>, MoSe<sub>2</sub>, and MoTe<sub>2</sub> — considering both pristine and defective structures with three chalcogen-vacancy sizes, as well as six molecular species (N<sub>2</sub>, O<sub>2</sub>, NO, CO, CO<sub>2</sub>, and NO<sub>2</sub>). Our findings reveal that vacancy effects are highly selective, with adsorption enhancements varying significantly by molecular species. While larger vacancies generally strengthen adsorption across all TMDs, they also amplify intrinsic physicochemical differences. MoTe<sub>2</sub> exhibits the highest binding energies and molecular deformation, followed by MoSe<sub>2</sub> and MoS<sub>2</sub>. Notably, vacancy-engineered TMDs demonstrate promising adsorption for N<sub>2</sub> and CO<sub>2</sub>, with activation-to-binding ratios surpassing many conventional catalysts. By strategically selecting TMD compositions and tailoring vacancy sizes, adsorption strength and molecular activation can be finely optimized, leading to distinct thermodynamic favorability. Our results show defective MoS<sub>2</sub> favors CO<sub>2</sub> capture and activation for CRR but suppresses NRR and modestly limits HER, whereas MoTe<sub>2</sub> suppresses HER while promoting both NRR and CRR. These insights establish chalcogen selection as critical parameter in defect engineering, paving the way for rational design of advanced catalytic materials.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"54 ","pages":"Article 100939"},"PeriodicalIF":6.2,"publicationDate":"2025-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145097048","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 : 2025-11-01Epub Date: 2025-09-06DOI: 10.1016/j.flatc.2025.100930
Amutha Subramani , Borna Radatović , Jan Luxa , Filipa M. Oliveira , Kalyan Jyoti Sarkar , Chenrayan Senthil , Stefanos Mourdikoudis , David Sedmidubsky , Zdeněk Sofer
The combination of unique narrow bandgap electronic and optical properties, along with van der Waals surfaces in 2D materials, makes this class of materials highly promising for advancing photodetectors. In this study, we employ first-principles calculations to investigate the structural, electronic, and vibrational properties of the 2D CuInP₂Se₆ van der Waals material. Theoretical studies reveal phase-dependent properties in CuInP₂Se₆, including bulk paraelectric, bulk ferroelectric, and monolayer paraelectric phases. Notably, the material exhibits a tunable electronic band structure through phase transitions and layer thickness modulation. Among the explored phases, the paraelectric monolayer demonstrates a strong second harmonic generation response while also displaying lower thermal conductivity, making it suitable for nonlinear optical applications. The theoretically predicted optical properties were validated experimentally by synthesizing CuInP₂Se₆ using multi-step solid-state and chemical vapor transport reactions. A fabricated photodevice, configured as Au/CuInP₂Se₆/SiO₂ via standard optical lithography, exhibited UV–visible photodetection with a maximum photoresponsivity at 405 nm. Similarly, a modelled photodevice with the same configuration also demonstrated photodetection, attaining a maximum photoresponsivity at 405 nm. Furthermore, encapsulating silicene is expected to further modulate the electronic band structure and enhance photodetection performance, paving the way for future advancements in integrated UV–Vis-NIR optoelectronic devices. The significant improvement in photoconductive gain in the NIR range is attributed to an efficient charge transport pathway and interfacial encapsulation.
{"title":"Thickness- tuned band engineering for efficient photodetection in 2D CuInP2Se6","authors":"Amutha Subramani , Borna Radatović , Jan Luxa , Filipa M. Oliveira , Kalyan Jyoti Sarkar , Chenrayan Senthil , Stefanos Mourdikoudis , David Sedmidubsky , Zdeněk Sofer","doi":"10.1016/j.flatc.2025.100930","DOIUrl":"10.1016/j.flatc.2025.100930","url":null,"abstract":"<div><div>The combination of unique narrow bandgap electronic and optical properties, along with van der Waals surfaces in 2D materials, makes this class of materials highly promising for advancing photodetectors. In this study, we employ first-principles calculations to investigate the structural, electronic, and vibrational properties of the 2D CuInP₂Se₆ van der Waals material. Theoretical studies reveal phase-dependent properties in CuInP₂Se₆, including bulk paraelectric, bulk ferroelectric, and monolayer paraelectric phases. Notably, the material exhibits a tunable electronic band structure through phase transitions and layer thickness modulation. Among the explored phases, the paraelectric monolayer demonstrates a strong second harmonic generation response while also displaying lower thermal conductivity, making it suitable for nonlinear optical applications. The theoretically predicted optical properties were validated experimentally by synthesizing CuInP₂Se₆ using multi-step solid-state and chemical vapor transport reactions. A fabricated photodevice, configured as Au/CuInP₂Se₆/SiO₂ via standard optical lithography, exhibited UV–visible photodetection with a maximum photoresponsivity at 405 nm. Similarly, a modelled photodevice with the same configuration also demonstrated photodetection, attaining a maximum photoresponsivity at 405 nm. Furthermore, encapsulating silicene is expected to further modulate the electronic band structure and enhance photodetection performance, paving the way for future advancements in integrated UV–Vis-NIR optoelectronic devices. The significant improvement in photoconductive gain in the NIR range is attributed to an efficient charge transport pathway and interfacial encapsulation.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"54 ","pages":"Article 100930"},"PeriodicalIF":6.2,"publicationDate":"2025-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145097047","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 : 2025-11-01Epub Date: 2025-10-11DOI: 10.1016/j.flatc.2025.100951
Rodrigo A.F. Alves , Hugo X. Rodrigues , José A.S. Laranjeira , Fábio L.L. Mendonça , Alysson M.A. Silva , Julio R. Sambrano , Luiz A. Ribeiro Junior
We report the computational design and characterization of PolyRingene, a novel two-dimensional carbon allotrope with a lattice composed of 3-, 4-, 5-, 6-, 8-, and 10-membered rings. First-principles calculations confirm the energetic, dynamical, and thermal stability of this material through phonon dispersion and ab initio molecular dynamics simulations. Electronic structure analysis reveals a metallic character. Mechanical response under uniaxial strain shows anisotropy, with Young’s modulus of 610 GPa along the x-direction and 560 GPa along the y-direction. Fracture occurs at 12% strain, accompanied by the formation of linear atomic carbon chains that bridge the ruptured regions. To enable large-scale simulations, we developed a machine learning interatomic potential (MLIP) trained on density functional theory data. The MLIP accurately reproduces phonon spectra and stress–strain responses, outperforming traditional empirical potentials and demonstrating excellent transferability.
{"title":"PolyRingene: A novel 2D carbon allotrope explored via first-principles and machine learning interatomic potentials","authors":"Rodrigo A.F. Alves , Hugo X. Rodrigues , José A.S. Laranjeira , Fábio L.L. Mendonça , Alysson M.A. Silva , Julio R. Sambrano , Luiz A. Ribeiro Junior","doi":"10.1016/j.flatc.2025.100951","DOIUrl":"10.1016/j.flatc.2025.100951","url":null,"abstract":"<div><div>We report the computational design and characterization of PolyRingene, a novel two-dimensional carbon allotrope with a lattice composed of 3-, 4-, 5-, 6-, 8-, and 10-membered rings. First-principles calculations confirm the energetic, dynamical, and thermal stability of this material through phonon dispersion and ab initio molecular dynamics simulations. Electronic structure analysis reveals a metallic character. Mechanical response under uniaxial strain shows anisotropy, with Young’s modulus of 610 GPa along the x-direction and 560 GPa along the y-direction. Fracture occurs at 12% strain, accompanied by the formation of linear atomic carbon chains that bridge the ruptured regions. To enable large-scale simulations, we developed a machine learning interatomic potential (MLIP) trained on density functional theory data. The MLIP accurately reproduces phonon spectra and stress–strain responses, outperforming traditional empirical potentials and demonstrating excellent transferability.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"54 ","pages":"Article 100951"},"PeriodicalIF":6.2,"publicationDate":"2025-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145324476","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 : 2025-11-01Epub Date: 2025-10-10DOI: 10.1016/j.flatc.2025.100950
Şebnem Şimşiroğlu , Taner Aslan , Berrin Saygı Yalçın , Erol Erçağ , Jülide Hızal
This study aims to evaluate the effectiveness of pyromellitic diimide carboxylic acid-derived with high retention capacity MOFs as adsorbents for contaminant removal, employing CV as a model pollutant. The adsorbents were synthesized by individually treating the organic linkers with Cu(II) solution at 100–110 °C for 12 h. The characterization of the adsorbents was conducted using FTIR, SEM, PXRD, TGA, BET/N2 surface area analysis, zeta potential measurement, and potentiometric titration. The specific surface areas were determined to be 780.64 m2/g for PDBA-Cu and 445.69 m2/g for PDPA-Cu. The sorption properties of the produced adsorbents were analyzed, considering contact time, initial concentration, pH, and temperature. The adsorptions fitted to the PSOM, exhibiting k values of 0.001 and 0.002 for PDBA-Cu and PDPA-Cu, respectively, in conjunction with the presence of pore diffusion. The CV adsorption on PDPA-Cu conformed to the Freundlich isotherm and had Langmuir characteristics for PDBA-Cu. The Qmax values were yielded as 322.58 mg/g for PDBA-Cu and 400.00 mg/g for PDPA-Cu at 313 K. The maximum adsorptions were achieved at pH levels between 2 and 7 for PDBA-Cu and between 2 and 9 for PDPA-Cu. Electrostatic and π-π interactions have played a role in the CV adsorption on fabricated MOFs. The adsorptions were optimized via modeling with Response Surface Methodology and Box-Behnken Design, based on the critical process variables of contact time, temperature, and initial dye concentration. The findings of this study validated the superior efficacy of the synthesized MOFs in eliminating cationic organic dyes and their applicability in treatment methods.
{"title":"Utilization of copper-coordinated metal-organic framework materials for crystal violet removal: Modeling using box-behnken experimental design","authors":"Şebnem Şimşiroğlu , Taner Aslan , Berrin Saygı Yalçın , Erol Erçağ , Jülide Hızal","doi":"10.1016/j.flatc.2025.100950","DOIUrl":"10.1016/j.flatc.2025.100950","url":null,"abstract":"<div><div>This study aims to evaluate the effectiveness of pyromellitic diimide carboxylic acid-derived with high retention capacity MOFs as adsorbents for contaminant removal, employing CV as a model pollutant. The adsorbents were synthesized by individually treating the organic linkers with Cu(II) solution at 100–110 °C for 12 h. The characterization of the adsorbents was conducted using FTIR, SEM, PXRD, TGA, BET/N<sub>2</sub> surface area analysis, zeta potential measurement, and potentiometric titration. The specific surface areas were determined to be 780.64 m<sup>2</sup>/g for PDBA-Cu and 445.69 m<sup>2</sup>/g for PDPA-Cu. The sorption properties of the produced adsorbents were analyzed, considering contact time, initial concentration, pH, and temperature. The adsorptions fitted to the PSOM, exhibiting k values of 0.001 and 0.002 for PDBA-Cu and PDPA-Cu, respectively, in conjunction with the presence of pore diffusion. The CV adsorption on PDPA-Cu conformed to the Freundlich isotherm and had Langmuir characteristics for PDBA-Cu. The Q<sub>max</sub> values were yielded as 322.58 mg/g for PDBA-Cu and 400.00 mg/g for PDPA-Cu at 313 K. The maximum adsorptions were achieved at pH levels between 2 and 7 for PDBA-Cu and between 2 and 9 for PDPA-Cu. Electrostatic and π-π interactions have played a role in the CV adsorption on fabricated MOFs. The adsorptions were optimized via modeling with Response Surface Methodology and Box-Behnken Design, based on the critical process variables of contact time, temperature, and initial dye concentration. The findings of this study validated the superior efficacy of the synthesized MOFs in eliminating cationic organic dyes and their applicability in treatment methods.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"54 ","pages":"Article 100950"},"PeriodicalIF":6.2,"publicationDate":"2025-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145324477","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 : 2025-11-01Epub Date: 2025-10-21DOI: 10.1016/j.flatc.2025.100959
Edgar H. Ramírez-Soria , Marcelo A. Martínez-Puente , Armando E. Castillo , L.E. Elizalde-Herrera , M.A. Garza-Navarro , Tania E. Lara-Ceniceros , Alfredo Aguilar-Elguezabal , José Bonilla-Cruz
Graphene nanoplatelets possess exceptional physical and chemical properties; however, the absence of efficient large-scale production methods and their poor dispersion in solvents significantly hinder their practical applications. Chemical exfoliation enables the large-scale production of graphene nanoplatelets; nonetheless, these processes involve strong acids, potent oxidizing agents, and hazardous chemicals, raising environmental and scalability concerns. In this study, we propose an environmentally friendly, scalable, and sustainable one-pot approach for the large-scale production of phosphate-functionalized graphene nanoplatelets (G-POH) via anodic exfoliation at a rate of 3.5 g/(h·L). Key innovations include temperature control (25 °C), continuous extraction of exfoliated-functionalized nanoplatelets using a peristaltic pump, and electrolyte recirculation. Using a 1 M H₃PO₄ aqueous solution as both the electrolyte and the source of phosphate functional groups, we successfully obtained G-POH with a thickness of 3.6 ± 0.22 nm (∼2–3 layers per stack), and a specific surface area of 175 m2/g (BET). 31P NMR confirmed the presence of phosphate monoester species chemically bound to graphene nanoplatelets. Moreover, G-POH exhibited good dispersion in polar solvents, enabling the formulation of an aqueous-based conductive ink. This ink was effectively applied to various surfaces (cotton lab coats, ceramic tiles, glass, drywall, biaxially oriented polypropylene (BOPP), and polyester films), using multiple application methods (fountain pen, brush, and film coater). The resulting conductive patterns successfully illuminated multiple LEDs. The conductive film on a flexible BOPP substrate demonstrated excellent electrical conductivity (1.183 × 104 S/m, 16 ± 1.4 Ω/sq) over 100 bending cycles, highlighting its potential for flexible electronics and sustainable conductive coatings.
{"title":"Mass production of functionalized graphene nanoplatelets and their application as aqueous-based conductive inks","authors":"Edgar H. Ramírez-Soria , Marcelo A. Martínez-Puente , Armando E. Castillo , L.E. Elizalde-Herrera , M.A. Garza-Navarro , Tania E. Lara-Ceniceros , Alfredo Aguilar-Elguezabal , José Bonilla-Cruz","doi":"10.1016/j.flatc.2025.100959","DOIUrl":"10.1016/j.flatc.2025.100959","url":null,"abstract":"<div><div>Graphene nanoplatelets possess exceptional physical and chemical properties; however, the absence of efficient large-scale production methods and their poor dispersion in solvents significantly hinder their practical applications. Chemical exfoliation enables the large-scale production of graphene nanoplatelets; nonetheless, these processes involve strong acids, potent oxidizing agents, and hazardous chemicals, raising environmental and scalability concerns. In this study, we propose an environmentally friendly, scalable, and sustainable one-pot approach for the large-scale production of phosphate-functionalized graphene nanoplatelets (G-POH) via anodic exfoliation at a rate of 3.5 g/(h·L). Key innovations include temperature control (25 °C), continuous extraction of exfoliated-functionalized nanoplatelets using a peristaltic pump, and electrolyte recirculation. Using a 1 M H₃PO₄ aqueous solution as both the electrolyte and the source of phosphate functional groups, we successfully obtained G-POH with a thickness of 3.6 ± 0.22 nm (∼2–3 layers per stack), and a specific surface area of 175 m<sup>2</sup>/g (BET). <sup>31</sup>P NMR confirmed the presence of phosphate monoester species chemically bound to graphene nanoplatelets. Moreover, G-POH exhibited good dispersion in polar solvents, enabling the formulation of an aqueous-based conductive ink. This ink was effectively applied to various surfaces (cotton lab coats, ceramic tiles, glass, drywall, biaxially oriented polypropylene (BOPP), and polyester films), using multiple application methods (fountain pen, brush, and film coater). The resulting conductive patterns successfully illuminated multiple LEDs. The conductive film on a flexible BOPP substrate demonstrated excellent electrical conductivity (1.183 × 10<sup>4</sup> S/m, 16 ± 1.4 Ω/sq) over 100 bending cycles, highlighting its potential for flexible electronics and sustainable conductive coatings.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"54 ","pages":"Article 100959"},"PeriodicalIF":6.2,"publicationDate":"2025-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145358718","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 : 2025-11-01Epub Date: 2025-09-27DOI: 10.1016/j.flatc.2025.100941
Huan Gao , Yilin Guo , Haoran Li , Zimen Yu , Yugang Chen , Qing Cao , Yiren Liu , Hongtao Cao , Shasha Wang , Linghai Xie
Stretchable alternating current electroluminescent (ACEL) devices that emit multiple colors are essential for soft electronics and displays. However, traditional ACEL devices face significant challenges in terms of color tunability and stretchability. This study introduced tris(8-hydroxyquinolinato)aluminum (Alq3) into the emitting layer for the construction of a multicolored ACEL device, which achieves color-tunable emissions from blue to red (464–588 nm) by adjusting the mass ratio of Alq3 to ZnS-based phosphors. Polydimethylsiloxane was integrated as a flexible matrix and Ag nanowires as stretchable electrodes to endow the device with mechanical stretchability up to 240 %, while maintaining stable emission under 50 % strain. Structural and photophysical characterizations have confirmed that the incorporation of Alq3 does not affect the crystallinity of the phosphors but regulates emission through charge transfer. Patterned multicolor display arrays and a customizable “CMSOD” emblem have been fabricated, highlighting potential applications in information displays. This work presents a straightforward method for fabricating stretchable ACEL devices with tunable color output through organic-inorganic hybrids, offering an alternative ACEL device for soft optoelectronics with colorful displays.
{"title":"Tris(8-hydroxyquinolinato)aluminum-doped stretchable alternating current electroluminescent devices with tunable multicolor emission for patterned display application","authors":"Huan Gao , Yilin Guo , Haoran Li , Zimen Yu , Yugang Chen , Qing Cao , Yiren Liu , Hongtao Cao , Shasha Wang , Linghai Xie","doi":"10.1016/j.flatc.2025.100941","DOIUrl":"10.1016/j.flatc.2025.100941","url":null,"abstract":"<div><div>Stretchable alternating current electroluminescent (ACEL) devices that emit multiple colors are essential for soft electronics and displays. However, traditional ACEL devices face significant challenges in terms of color tunability and stretchability. This study introduced tris(8-hydroxyquinolinato)aluminum (Alq<sub>3</sub>) into the emitting layer for the construction of a multicolored ACEL device, which achieves color-tunable emissions from blue to red (464–588 nm) by adjusting the mass ratio of Alq<sub>3</sub> to ZnS-based phosphors. Polydimethylsiloxane was integrated as a flexible matrix and Ag nanowires as stretchable electrodes to endow the device with mechanical stretchability up to 240 %, while maintaining stable emission under 50 % strain. Structural and photophysical characterizations have confirmed that the incorporation of Alq<sub>3</sub> does not affect the crystallinity of the phosphors but regulates emission through charge transfer. Patterned multicolor display arrays and a customizable “CMSOD” emblem have been fabricated, highlighting potential applications in information displays. This work presents a straightforward method for fabricating stretchable ACEL devices with tunable color output through organic-inorganic hybrids, offering an alternative ACEL device for soft optoelectronics with colorful displays.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"54 ","pages":"Article 100941"},"PeriodicalIF":6.2,"publicationDate":"2025-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145263267","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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