Pub Date : 2025-12-29DOI: 10.1016/j.inoche.2025.116103
Tehreem Fatima , Abdul Waheed Anwar , Abid Ali , Kiran Fatima
Antiperovskite compounds have become a primary focus of research in energy harvesting and optoelectronics technologies. This work examined the structural, mechanical, electronic, optical, and thermodynamic properties of K3TO (T = Cu, Ag, Au) compounds using density functional theory in the CASTEP code. Calculations of formation energy, octahedral factor, and Goldschmidt tolerance factor were performed to confirm the stability of the cubic phase. While the mechanical metrics suggest both brittle and ductile behavior in the compounds according to Pugh's ratio, the Born criteria confirm their mechanical stability and anisotropy. All materials exhibit semiconducting properties, with direct band gaps of 0.59 eV, 0.67 eV, and 0.85 eV, respectively. The optical properties show potential for both visible and UV photodetectors. Mulliken charge analysis confirms the presence of mixed ionic-covalent bonding. Positive phonon frequencies confirm stable lattice vibrations, and quasi-harmonic Debye analysis shows temperature effects on thermodynamic properties. This research provides an in-depth understanding of the material features and their suitability for optoelectronic applications.
{"title":"Probing the structural, mechanical, electronic, thermodynamic, and optical properties of K3TO (T = Cu, Ag, Au) Antiperovskites for optoelectronic applications using the DFT framework","authors":"Tehreem Fatima , Abdul Waheed Anwar , Abid Ali , Kiran Fatima","doi":"10.1016/j.inoche.2025.116103","DOIUrl":"10.1016/j.inoche.2025.116103","url":null,"abstract":"<div><div>Antiperovskite compounds have become a primary focus of research in energy harvesting and optoelectronics technologies. This work examined the structural, mechanical, electronic, optical, and thermodynamic properties of K<sub>3</sub>TO (T = Cu, Ag, Au) compounds using density functional theory in the CASTEP code. Calculations of formation energy, octahedral factor, and Goldschmidt tolerance factor were performed to confirm the stability of the cubic phase. While the mechanical metrics suggest both brittle and ductile behavior in the compounds according to Pugh's ratio, the Born criteria confirm their mechanical stability and anisotropy. All materials exhibit semiconducting properties, with direct band gaps of 0.59 eV, 0.67 eV, and 0.85 eV, respectively. The optical properties show potential for both visible and UV photodetectors. Mulliken charge analysis confirms the presence of mixed ionic-covalent bonding. Positive phonon frequencies confirm stable lattice vibrations, and quasi-harmonic Debye analysis shows temperature effects on thermodynamic properties. This research provides an in-depth understanding of the material features and their suitability for optoelectronic applications.</div></div>","PeriodicalId":13609,"journal":{"name":"Inorganic Chemistry Communications","volume":"185 ","pages":"Article 116103"},"PeriodicalIF":5.4,"publicationDate":"2025-12-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145881826","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-12-28DOI: 10.1016/j.inoche.2025.116112
Govindasamy Palanisamy , Kandasamy Bhuvaneswari , Pazhanivel Thangavelu , Sivaprakash Paramasivam , D. Shobana Priyanka , Jintae Lee , Ikhyun Kim
In this work, numerous surfactants have been introduced to a hydrothermal process for producing CeO2 nanoparticles. CTAB (Cetyltrimethylammonium bromide) and SDS (Sodium dodecyl sulfate) were used as additives to improvement the photocatalytic efficiency of the resulting CeO2 particles. This analysis expected to gain insights into the physical and chemical properties of the samples. Under UV–visible light exposure, the photocatalytic ability of the pure CeO2 nanoparticles and surfactant-assisted CeO2 nanoparticles with various morphologies were assessed in their degradation of BPB and MB dye. It is noteworthy that rice-like nanostructures CeO2 nanoparticles showed enhanced photocatalytic elimination performance for the dye mixture of MB and BPB. Recycling tests and radical trapping analysis confirmed excellent stability and long-term durability of the rice-like CeO2 nanoparticles.Scavenger tests revealed that holes play the main radicals in the mixed dyes degradation. SDS-aided CeO2 NPs have promising prospects in the application of photocatalysts in the field of energy transformation and environmental applications.
{"title":"Synergistic photocatalytic performance of various surfactant-assisted cerium oxide nanoparticles for degradation of mixed hazardous dyes under UV–visible illumination","authors":"Govindasamy Palanisamy , Kandasamy Bhuvaneswari , Pazhanivel Thangavelu , Sivaprakash Paramasivam , D. Shobana Priyanka , Jintae Lee , Ikhyun Kim","doi":"10.1016/j.inoche.2025.116112","DOIUrl":"10.1016/j.inoche.2025.116112","url":null,"abstract":"<div><div>In this work, numerous surfactants have been introduced to a hydrothermal process for producing CeO<sub>2</sub> nanoparticles. CTAB (Cetyltrimethylammonium bromide) and SDS (Sodium dodecyl sulfate) were used as additives to improvement the photocatalytic efficiency of the resulting CeO<sub>2</sub> particles. This analysis expected to gain insights into the physical and chemical properties of the samples. Under UV–visible light exposure, the photocatalytic ability of the pure CeO<sub>2</sub> nanoparticles and surfactant-assisted CeO<sub>2</sub> nanoparticles with various morphologies were assessed in their degradation of BPB and MB dye. It is noteworthy that rice-like nanostructures CeO<sub>2</sub> nanoparticles showed enhanced photocatalytic elimination performance for the dye mixture of MB and BPB. Recycling tests and radical trapping analysis confirmed excellent stability and long-term durability of the rice-like CeO<sub>2</sub> nanoparticles.Scavenger tests revealed that holes play the main radicals in the mixed dyes degradation. SDS-aided CeO<sub>2</sub> NPs have promising prospects in the application of photocatalysts in the field of energy transformation and environmental applications.</div></div>","PeriodicalId":13609,"journal":{"name":"Inorganic Chemistry Communications","volume":"185 ","pages":"Article 116112"},"PeriodicalIF":5.4,"publicationDate":"2025-12-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145881781","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-12-28DOI: 10.1016/j.inoche.2025.116093
Shweta S. Watile , Ajay B. Lad , Anand S. Kakde , Vishwajit M. Gaikwad
Lead free solid solutions of (1 − x)Bi0.5K0.5TiO3 (BKT) –xBaTiO3 (BT) (x = 0, 0.25 and 0.5) were prepared by using sol-gel method to explore the effect of BaTiO3 (BT) on structure, microstructure and dielectric features of BKT. Structural studies reveal that BKT-BT system is consistent with tetragonal structure (space group: P4mm). Lattice expansion, escalation of tetragonality and TiO6 octahedral distortion are observed with the incorporation of BT in the parent BKT. BKT-BT system demonstrates considerable octahedral distortion as evidenced by stretching of TiO bonds and the deviation of O—Ti—O bond angles from 90o. Microstructural analysis confirms the reduction of grain size with increasing the content of BT in BKT-BT solid solution. Room temperature dielectric studies indicate BKT-BT system achieved enhanced dielectric constant by nearly 3-fold (∼700 @ 100 Hz) than parent BKT (∼250 @ 100 Hz) with very low dissipation of the order of 10−2. BKT-BT (0.25) sample exhibited a higher dielectric constant and loss tangent compared to BKT and BKT-BT (0.5) samples. Temperature dependent dielectric constant reveals the presence of two transitions (Td and Tm) for BKT-BT system. Tm is found to be lowered and dielectric spectrum gets broadened with addition of BT in BKT sample. The BKT-BT system confirms the validity of Curie-Weiss law in paraelectric region. Diffusivity parameter (γ) suggests BKT-BT samples exhibit diffused phase transition with maintaining significant dielectric properties. These results have shown the potential to open a new avenue for designing advanced lead free ferroelectric/dielectric materials system for capacitive energy storage applications.
{"title":"Unraveling structural and dielectric features of lead free (Bi0.5K0.5)TiO3 – BaTiO3 solid solution","authors":"Shweta S. Watile , Ajay B. Lad , Anand S. Kakde , Vishwajit M. Gaikwad","doi":"10.1016/j.inoche.2025.116093","DOIUrl":"10.1016/j.inoche.2025.116093","url":null,"abstract":"<div><div>Lead free solid solutions of (1 − x)Bi<sub>0.5</sub>K<sub>0.5</sub>TiO<sub>3</sub> (BKT) –xBaTiO<sub>3</sub> (BT) (x = 0, 0.25 and 0.5) were prepared by using sol-gel method to explore the effect of BaTiO<sub>3</sub> (BT) on structure, microstructure and dielectric features of BKT. Structural studies reveal that BKT-BT system is consistent with tetragonal structure (space group: <em>P4mm</em>). Lattice expansion, escalation of tetragonality and TiO<sub>6</sub> octahedral distortion are observed with the incorporation of BT in the parent BKT. BKT-BT system demonstrates considerable octahedral distortion as evidenced by stretching of Ti<img>O bonds and the deviation of O—Ti—O bond angles from 90<sup>o</sup>. Microstructural analysis confirms the reduction of grain size with increasing the content of BT in BKT-BT solid solution. Room temperature dielectric studies indicate BKT-BT system achieved enhanced dielectric constant by nearly 3-fold (∼700 @ 100 Hz) than parent BKT (∼250 @ 100 Hz) with very low dissipation of the order of 10<sup>−2</sup>. BKT-BT (0.25) sample exhibited a higher dielectric constant and loss tangent compared to BKT and BKT-BT (0.5) samples. Temperature dependent dielectric constant reveals the presence of two transitions (T<sub>d</sub> and T<sub>m</sub>) for BKT-BT system. T<sub>m</sub> is found to be lowered and dielectric spectrum gets broadened with addition of BT in BKT sample. The BKT-BT system confirms the validity of Curie-Weiss law in paraelectric region. Diffusivity parameter (γ) suggests BKT-BT samples exhibit diffused phase transition with maintaining significant dielectric properties. These results have shown the potential to open a new avenue for designing advanced lead free ferroelectric/dielectric materials system for capacitive energy storage applications.</div></div>","PeriodicalId":13609,"journal":{"name":"Inorganic Chemistry Communications","volume":"185 ","pages":"Article 116093"},"PeriodicalIF":5.4,"publicationDate":"2025-12-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145881779","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-12-28DOI: 10.1016/j.inoche.2025.116114
Bin Zhou , Yanlin Chen , Shugang Li , Zeyou Meng , Xiao Sun , Yi Zhang , Gang Xie
Developing efficient solid adsorbents for mid-temperature CO2 capture remains crucial for mitigating emissions from fossil fuel combustion. While magnesium oxide (MgO) based nanomaterials offer high theoretical capacity and thermal stability, their practical performance is limited by poor dispersion and surface passivation. Herein, we report a high-performance adsorbent fabricated by in situ confining MgO nanoparticles within acid-activated vermiculite (AVM) via a wet impregnation method. By optimizing acid treatment, the expanded interlamellar spaces of AVM enabled uniform MgO dispersion and helped suppress their thermal aggregation during cycling, as confirmed by differential scanning calorimetry (DSC) analysis of the reversible carbonate formation at 300 °C. Under simulated flue gas conditions (300 °C, 10 % CO2), the optimal adsorbent (AVM-2-MgO-30) exhibits excellent adsorption capacity and cyclic stability, attributed to the synergistic interaction between MgO and the layered structure of AVM that enables precise modulation of interfacial reactivity and adsorption thermodynamics. Moreover, to bridge the lab-to-industry gap, AVM-2-MgO-30 was pelletized with polyethylene glycol (PEG) as the binder, thereby preserving the porous skeleton while maintaining high CO2 adsorption capacity. This work establishes vermiculite as an eco-friendly, high-efficiency support for MgO loading, providing a scalable pathway toward advanced carbon capture, utilization and storage (CCUS) technologies.
{"title":"Confining MgO within acid-activated layered vermiculite for efficient mid-temperature CO2 capture","authors":"Bin Zhou , Yanlin Chen , Shugang Li , Zeyou Meng , Xiao Sun , Yi Zhang , Gang Xie","doi":"10.1016/j.inoche.2025.116114","DOIUrl":"10.1016/j.inoche.2025.116114","url":null,"abstract":"<div><div>Developing efficient solid adsorbents for mid-temperature CO<sub>2</sub> capture remains crucial for mitigating emissions from fossil fuel combustion. While magnesium oxide (MgO) based nanomaterials offer high theoretical capacity and thermal stability, their practical performance is limited by poor dispersion and surface passivation. Herein, we report a high-performance adsorbent fabricated by in situ confining MgO nanoparticles within acid-activated vermiculite (AVM) via a wet impregnation method. By optimizing acid treatment, the expanded interlamellar spaces of AVM enabled uniform MgO dispersion and helped suppress their thermal aggregation during cycling, as confirmed by differential scanning calorimetry (DSC) analysis of the reversible carbonate formation at 300 °C. Under simulated flue gas conditions (300 °C, 10 % CO<sub>2</sub>), the optimal adsorbent (AVM-2-MgO-30) exhibits excellent adsorption capacity and cyclic stability, attributed to the synergistic interaction between MgO and the layered structure of AVM that enables precise modulation of interfacial reactivity and adsorption thermodynamics. Moreover, to bridge the lab-to-industry gap, AVM-2-MgO-30 was pelletized with polyethylene glycol (PEG) as the binder, thereby preserving the porous skeleton while maintaining high CO<sub>2</sub> adsorption capacity. This work establishes vermiculite as an eco-friendly, high-efficiency support for MgO loading, providing a scalable pathway toward advanced carbon capture, utilization and storage (CCUS) technologies.</div></div>","PeriodicalId":13609,"journal":{"name":"Inorganic Chemistry Communications","volume":"185 ","pages":"Article 116114"},"PeriodicalIF":5.4,"publicationDate":"2025-12-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145881827","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Chiral carbon quantum dots (CQDs) are emerging as excellent candidates as chiral recognition units due to their tremendous optical, electronic and chiral properties. These nanomaterials can be prepared via diverse synthesis strategies such as hydrothermal, microwave assisted or solvothermal techniques that use various chiral precursors. The size, morphology and chiral optical properties of chiral CQDs can be explored using dynamic light-scattering (DLS) analysis, High resolution TEM imaging, circular dichroism (CD) spectroscopy, fluorescence spectroscopy, FTIR, UV visible absorption spectroscopy (UV–Vis.) and X-ray diffraction (XRD) etc. They are widely used in enantiomeric sensing, bioimaging owing to their remarkable photoluminescence (PL), biocompatibility and chirality dependent interactions. Additionally, their ease of functionalization, outstanding thermal, chemical stability commands potential applications of these nanomaterials in environment monitoring, nanomedicine, catalysis and chiral recognition challenges. Hence, chiral CQDs bridges chirality with carbon-based nanomaterials. This review article summarizes methods of preparation, properties, characterization techniques of chiral CQDs and their vital role in chiral recognition, catalysis and bioimaging. Furthermore, to promote further revolution in this emerging field future research directions and challenges are addressed.
{"title":"Chiral carbon quantum dots as an emerging nanoplatform for catalysis, molecular recognition, and bioimaging","authors":"Damanpreet Singh , Ankush Kumar Tangra , Amanpreet Singh , Gurjaspreet Singh","doi":"10.1016/j.inoche.2025.116091","DOIUrl":"10.1016/j.inoche.2025.116091","url":null,"abstract":"<div><div>Chiral carbon quantum dots (CQDs) are emerging as excellent candidates as chiral recognition units due to their tremendous optical, electronic and chiral properties. These nanomaterials can be prepared via diverse synthesis strategies such as hydrothermal, microwave assisted or solvothermal techniques that use various chiral precursors. The size, morphology and chiral optical properties of chiral CQDs can be explored using dynamic light-scattering (DLS) analysis, High resolution TEM imaging, circular dichroism (CD) spectroscopy, fluorescence spectroscopy, FTIR, UV visible absorption spectroscopy (UV–Vis.) and X-ray diffraction (XRD) etc. They are widely used in enantiomeric sensing, bioimaging owing to their remarkable photoluminescence (PL), biocompatibility and chirality dependent interactions. Additionally, their ease of functionalization, outstanding thermal, chemical stability commands potential applications of these nanomaterials in environment monitoring, nanomedicine, catalysis and chiral recognition challenges. Hence, chiral CQDs bridges chirality with carbon-based nanomaterials. This review article summarizes methods of preparation, properties, characterization techniques of chiral CQDs and their vital role in chiral recognition, catalysis and bioimaging. Furthermore, to promote further revolution in this emerging field future research directions and challenges are addressed.</div></div>","PeriodicalId":13609,"journal":{"name":"Inorganic Chemistry Communications","volume":"185 ","pages":"Article 116091"},"PeriodicalIF":5.4,"publicationDate":"2025-12-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145881703","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-12-27DOI: 10.1016/j.inoche.2025.116107
E. Ashmi , M.R. Meera , C. Vijayakumar
Green approaches to nanoparticles synthesis have gained much attention in recent years as substitutes for traditional chemical methods. In the present study, tellurium nanoparticles (TeNPs) were produced via biogenic method with leaf extract of Anisochilus scaber Benth, serving as a natural reducing and stabilizing agent. UV-Visible spectroscopy showed a distinct absorption peak at 322 nm, confirming nanoparticle formation, while FTIR analysis indicated the phytochemical groups from the extract contributed to both the reduction and stabilization processes. Structure and morphology were studied using Scanning Electron Microscopy (SEM) and Transmission Electron Microscopy (TEM). TEM observation displayed that nanoparticles are spherical with an average particle size of 38 nm. Dynamic Light Scattering (DLS) and Zeta Potential measurements confirmed dispersion profiles and colloidal stability of the particles, while EDX analysis revealed their elemental composition. The synthesized TeNPs demonstrated remarkable antioxidant, antidiabetic, and anticancer properties, suggesting their applicability in biomedical fields. Collectively, these green synthesis approach indicates that Anisochilus scaber Benth derived TeNPs could be developed as a sustainable and promising platform for bio functional nanomaterials with high therapeutic potential.
{"title":"Eco-friendly fabrication of tellurium nanoparticles via Anisochilus scaber Benth: anticancer efficacy against HeLa cervical cancer cells","authors":"E. Ashmi , M.R. Meera , C. Vijayakumar","doi":"10.1016/j.inoche.2025.116107","DOIUrl":"10.1016/j.inoche.2025.116107","url":null,"abstract":"<div><div>Green approaches to nanoparticles synthesis have gained much attention in recent years as substitutes for traditional chemical methods. In the present study, tellurium nanoparticles (TeNPs) were produced via biogenic method with leaf extract of Anisochilus scaber Benth, serving as a natural reducing and stabilizing agent. UV-Visible spectroscopy showed a distinct absorption peak at 322 nm, confirming nanoparticle formation, while FTIR analysis indicated the phytochemical groups from the extract contributed to both the reduction and stabilization processes. Structure and morphology were studied using Scanning Electron Microscopy (SEM) and Transmission Electron Microscopy (TEM). TEM observation displayed that nanoparticles are spherical with an average particle size of 38 nm. Dynamic Light Scattering (DLS) and Zeta Potential measurements confirmed dispersion profiles and colloidal stability of the particles, while EDX analysis revealed their elemental composition. The synthesized TeNPs demonstrated remarkable antioxidant, antidiabetic, and anticancer properties, suggesting their applicability in biomedical fields. Collectively, these green synthesis approach indicates that Anisochilus scaber Benth derived TeNPs could be developed as a sustainable and promising platform for bio functional nanomaterials with high therapeutic potential.</div></div>","PeriodicalId":13609,"journal":{"name":"Inorganic Chemistry Communications","volume":"185 ","pages":"Article 116107"},"PeriodicalIF":5.4,"publicationDate":"2025-12-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145881825","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-12-27DOI: 10.1016/j.inoche.2025.116082
Mohamed Hassan Eisa , Sudum Esaenwi , Benjamin Okechukwu Okereke , Raphael M. Obodo
The research adopted a simple, greener approach to design highly conductive MnO2@MoO3/MXene electrodes and nanoparticle materials using a combination of chemical bath deposition (CBD) and co-precipitation techniques. The electrodes in this study were electrochemically examined for potential use as supercapacitor electrodes and characterized utilizing X-ray diffractions (XRD), scanning electron microscopy (SEM), energy-dispersive spectroscopy (EDS), Fourier transform infrared spectroscopy (FTIR), and Ultraviolet-visible (UV–Vis) spectroscopy. The electrochemical studies using a scan rate of 1.0 mVs−1 generated a peak specific capacitance of 995, 802, 1204 Fg−1 for MnO2/MXenes (MnM), MoO3/MXenes (MoM), and MnO2@MoO3/MXenes (MMM) electrodes, respectively, while GCD's at 0.5 Ag−1 current density delivers an optimum specific capacitance of 1139, 997, 1440 Fg−1 respectively. The investigation indicates that the electrochemical features of these electrodes were excellent, possibly motivated by the addition of MXenes. The electrodes of MnM, MoM, and MMM have demonstrated remarkable efficiency, rendering them a viable choice for use as supercapacitor electrodes. The research reveals that after 10,000 complete cycles, the MMM electrode delivered the retention of 78.82 % of its initial specific capacitance value, demonstrating exceptional cyclic stability at 0.5 Ag−1 current density.
{"title":"Electrochemical engineering on redox-active MnO2 and MoO3 bonded in MXenes matrices for supercapacitor applications","authors":"Mohamed Hassan Eisa , Sudum Esaenwi , Benjamin Okechukwu Okereke , Raphael M. Obodo","doi":"10.1016/j.inoche.2025.116082","DOIUrl":"10.1016/j.inoche.2025.116082","url":null,"abstract":"<div><div>The research adopted a simple, greener approach to design highly conductive MnO<sub>2</sub>@MoO<sub>3</sub>/MXene electrodes and nanoparticle materials using a combination of chemical bath deposition (CBD) and co-precipitation techniques. The electrodes in this study were electrochemically examined for potential use as supercapacitor electrodes and characterized utilizing X-ray diffractions (XRD), scanning electron microscopy (SEM), energy-dispersive spectroscopy (EDS), Fourier transform infrared spectroscopy (FTIR), and Ultraviolet-visible (UV–Vis) spectroscopy. The electrochemical studies using a scan rate of 1.0 mVs<sup>−1</sup> generated a peak specific capacitance of 995, 802, 1204 Fg<sup>−1</sup> for MnO<sub>2</sub>/MXenes (MnM), MoO<sub>3</sub>/MXenes (MoM), and MnO<sub>2</sub>@MoO<sub>3</sub>/MXenes (MMM) electrodes, respectively, while GCD's at 0.5 Ag<sup>−1</sup> current density delivers an optimum specific capacitance of 1139, 997, 1440 Fg<sup>−1</sup> respectively. The investigation indicates that the electrochemical features of these electrodes were excellent, possibly motivated by the addition of MXenes. The electrodes of MnM, MoM, and MMM have demonstrated remarkable efficiency, rendering them a viable choice for use as supercapacitor electrodes. The research reveals that after 10,000 complete cycles, the MMM electrode delivered the retention of 78.82 % of its initial specific capacitance value, demonstrating exceptional cyclic stability at 0.5 Ag<sup>−1</sup> current density.</div></div>","PeriodicalId":13609,"journal":{"name":"Inorganic Chemistry Communications","volume":"185 ","pages":"Article 116082"},"PeriodicalIF":5.4,"publicationDate":"2025-12-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145881777","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-12-27DOI: 10.1016/j.inoche.2025.116100
João G. de Oliveira Neto , Eduardo S. Alves , Marcos A.R. Sousa Junior , Maria F.O. Martinez , Alejandro P. Ayala , Otávio C. da Silva Neto , Antônio A. Ferreira , Eliana Souto , Luiz L.F. da Silva , Rossano Lang , Adenilson O. dos Santos
A novel mixed Rb2Mn0.86Zn0.14(SO4)2(H2O)6 Tutton salt, in single-crystal form, was successfully grown via slow solvent evaporation, and its structural, vibrational, electronic, and optical properties were thoroughly investigated. Single-crystal X-ray diffraction confirmed the monoclinic structure typical of the Tutton salt family (P21/c-space group), revealing a mixed [Mn0.86Zn0.14(H2O)6]2+-aqua complex stabilized by an extensive hydrogen-bonding lattice. The intermolecular interactions within the crystal, quantified by Hirshfeld surface analysis, highlight the dominant contribution of O–H···O hydrogen bonds (35.3 %) and the pivotal role of Rb+ cations through Rb···O/O···Rb contacts (23.9 %). A high degree of cohesion between molecular layers, as evidenced by a low void volume of 1.47 %, indicates a densely packed, stable crystal framework. The chemical stability of the crystal was further evaluated under different pH conditions (acidic, neutral, and alkaline). The crystals remained physically and chemically stable at neutral pH (pH ≈ 7.1). In contrast, acidic (pH ≈ 1.3) and alkaline (pH ≈ 11.0) environments led to mass loss and mild passive surface oxidation, respectively. Periodic calculations based on density functional theory (DFT) predicted an electronic bandgap of 3.34 eV, primarily influenced by Mn2+/Zn2+ and O2− species. Furthermore, the normal vibration modes were assigned appropriately using Raman spectroscopy combined with DFT computations, confirming the characteristic signatures of Tutton salts. In the ultraviolet-visible absorbance spectrum, eight typical ligand-field bands of Mn2+ ions are detected, mainly arising from intraconfigurational transitions in octahedral coordination. An optical bandgap of 6.21 eV was found. A triple-emission profile was observed in the optical fluorescence spectrum, attributed to different Mn2+ luminescent species occupying slightly distorted octahedral and tetrahedral sites, both corresponding to 4T1g(G) → 6A1g(S) deexcitation. The triple-emission (green-yellow ≈ 566 nm, orange-red ≈ 608 nm - more intense, and red ≈ 634 nm) leads to a resulting yellow light (≈ 569 nm) with X = 0.4351, Y = 0.5654 chromaticity coordinates. Its compact structural arrangement, chemical stability, and intense fluorescence makes RbMnZnSOH a promising active material for incorporation in warm light-emitting diodes, offering a sustainable alternative to conventional rare-earth-based materials.
{"title":"From supramolecular framework to yellow-light generation: Structural and spectroscopic insights into a new mixed Rb2Mn0.86Zn0.14(SO4)2(H2O)6 Tutton crystal for optical applications","authors":"João G. de Oliveira Neto , Eduardo S. Alves , Marcos A.R. Sousa Junior , Maria F.O. Martinez , Alejandro P. Ayala , Otávio C. da Silva Neto , Antônio A. Ferreira , Eliana Souto , Luiz L.F. da Silva , Rossano Lang , Adenilson O. dos Santos","doi":"10.1016/j.inoche.2025.116100","DOIUrl":"10.1016/j.inoche.2025.116100","url":null,"abstract":"<div><div>A novel mixed Rb<sub>2</sub>Mn<sub>0.86</sub>Zn<sub>0.14</sub>(SO<sub>4</sub>)<sub>2</sub>(H<sub>2</sub>O)<sub>6</sub> Tutton salt, in single-crystal form, was successfully grown via slow solvent evaporation, and its structural, vibrational, electronic, and optical properties were thoroughly investigated. Single-crystal X-ray diffraction confirmed the monoclinic structure typical of the Tutton salt family (<em>P</em>2<sub>1</sub>/<em>c</em>-space group), revealing a mixed [Mn<sub>0.86</sub>Zn<sub>0.14</sub>(H<sub>2</sub>O)<sub>6</sub>]<sup>2+</sup>-aqua complex stabilized by an extensive hydrogen-bonding lattice. The intermolecular interactions within the crystal, quantified by Hirshfeld surface analysis, highlight the dominant contribution of O–H···O hydrogen bonds (35.3 %) and the pivotal role of Rb<sup>+</sup> cations through Rb···O/O···Rb contacts (23.9 %). A high degree of cohesion between molecular layers, as evidenced by a low void volume of 1.47 %, indicates a densely packed, stable crystal framework. The chemical stability of the crystal was further evaluated under different pH conditions (acidic, neutral, and alkaline). The crystals remained physically and chemically stable at neutral pH (pH ≈ 7.1). In contrast, acidic (pH ≈ 1.3) and alkaline (pH ≈ 11.0) environments led to mass loss and mild passive surface oxidation, respectively. Periodic calculations based on density functional theory (DFT) predicted an electronic bandgap of 3.34 eV, primarily influenced by Mn<sup>2+</sup>/Zn<sup>2+</sup> and O<sup>2−</sup> species. Furthermore, the normal vibration modes were assigned appropriately using Raman spectroscopy combined with DFT computations, confirming the characteristic signatures of Tutton salts. In the ultraviolet-visible absorbance spectrum, eight typical ligand-field bands of Mn<sup>2+</sup> ions are detected, mainly arising from intraconfigurational transitions in octahedral coordination. An optical bandgap of 6.21 eV was found. A triple-emission profile was observed in the optical fluorescence spectrum, attributed to different Mn<sup>2+</sup> luminescent species occupying slightly distorted octahedral and tetrahedral sites, both corresponding to <sup>4</sup>T<sub>1g</sub>(G) → <sup>6</sup>A<sub>1g</sub>(S) deexcitation. The triple-emission (green-yellow ≈ 566 nm, orange-red ≈ 608 nm - more intense, and red ≈ 634 nm) leads to a resulting yellow light (≈ 569 nm) with X = 0.4351, Y = 0.5654 chromaticity coordinates. Its compact structural arrangement, chemical stability, and intense fluorescence makes RbMnZnSOH a promising active material for incorporation in warm light-emitting diodes, offering a sustainable alternative to conventional rare-earth-based materials.</div></div>","PeriodicalId":13609,"journal":{"name":"Inorganic Chemistry Communications","volume":"185 ","pages":"Article 116100"},"PeriodicalIF":5.4,"publicationDate":"2025-12-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145881780","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-12-27DOI: 10.1016/j.inoche.2025.116098
Maphia G. Pholoana , Gerald F. Malgas , Katlego L. Morulane , James Tshilongo , Hendrik C. Swart , David E. Motaung
Detecting hazardous gases like methane (CH4) and nitric oxide (NO) under real-world conditions is a significant challenge for gas sensors. Herein, pure and (0.5–2 wt%) Ag-decorated CeO2-CuO nanorods were prepared using a hydrothermal approach and tested as dual-gas sensors for NO and CH4, with controlled relative humidity (RH). The crystal structures, optical properties, surface adsorption states, and chemical states of the materials were probed using various analytical techniques. The sensors were tested at different temperatures for multiple gases, including benzene, acetone, xylene, carbon monoxide, and CH4. At 175 °C, a 2 wt% Ag-decorated CeO2-CuO nanorods demonstrated a superior response and selectivity towards 10,000 ppm CH4 gas. In comparison, at 200 °C, the 0.5 wt% Ag-decorated CeO2-CuO nanorods showed a remarkable selectivity towards a trace level of (5–100 ppb) NO gas. The sensor showed a notable p-n transition in its electrical response based on the gas and humidity levels. However, an opposite response emerged under humid conditions (RH >50 %), indicating a switch to n-type conductivity. This shift is due to humidity-driven surface hydroxylation, electron donation from Ag nanoparticles, and charge effects at the CeO2-CuO interface. Water molecules on the surface change band bending and increase electron accumulation, promoting n-type behaviour. The sensing mechanism associated with humidity-controlled conduction reversal is discussed in detail
{"title":"Dual selective sensing of CH4 and ultra-low NO gas utilizing Ag-decorated CeO2-CuO nanorods: Role of humidity in p-n conductivity transition","authors":"Maphia G. Pholoana , Gerald F. Malgas , Katlego L. Morulane , James Tshilongo , Hendrik C. Swart , David E. Motaung","doi":"10.1016/j.inoche.2025.116098","DOIUrl":"10.1016/j.inoche.2025.116098","url":null,"abstract":"<div><div>Detecting hazardous gases like methane (CH<sub>4</sub>) and nitric oxide (NO) under real-world conditions is a significant challenge for gas sensors. Herein, pure and (0.5–2 wt%) Ag-decorated CeO<sub>2</sub>-CuO nanorods were prepared using a hydrothermal approach and tested as dual-gas sensors for NO and CH<sub>4</sub>, with controlled relative humidity (RH). The crystal structures, optical properties, surface adsorption states, and chemical states of the materials were probed using various analytical techniques. The sensors were tested at different temperatures for multiple gases, including benzene, acetone, xylene, carbon monoxide, and CH<sub>4</sub>. At 175 °C, a 2 wt% Ag-decorated CeO<sub>2</sub>-CuO nanorods demonstrated a superior response and selectivity towards 10,000 ppm CH<sub>4</sub> gas. In comparison, at 200 °C, the 0.5 wt% Ag-decorated CeO<sub>2</sub>-CuO nanorods showed a remarkable selectivity towards a trace level of (5–100 ppb) NO gas. The sensor showed a notable p-n transition in its electrical response based on the gas and humidity levels. However, an opposite response emerged under humid conditions (RH >50 %), indicating a switch to n-type conductivity. This shift is due to humidity-driven surface hydroxylation, electron donation from Ag nanoparticles, and charge effects at the CeO<sub>2</sub>-CuO interface. Water molecules on the surface change band bending and increase electron accumulation, promoting n-type behaviour. The sensing mechanism associated with humidity-controlled conduction reversal is discussed in detail</div></div>","PeriodicalId":13609,"journal":{"name":"Inorganic Chemistry Communications","volume":"185 ","pages":"Article 116098"},"PeriodicalIF":5.4,"publicationDate":"2025-12-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145881784","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-12-27DOI: 10.1016/j.inoche.2025.116095
Liying Jiang , Songbo Yang , Mei Wang
As the main stress hormone in the human body, its abnormal concentration is closely related to a variety of diseases. The current methods for detecting cortisol require large laboratories, complex testing and professionals. Therefore, the development of efficient and portable testing technologies is of great significance to clinical diagnosis and health monitoring. This study designed for the first time an aptamer electrochemical sensor based on metal iron-based organic framework (MOF) nanosheets on which gold nanoparticles are modified, achieving high selectivity, portable and rapid detection of cortisol in sweat. Cortisol aptamer is fixed on the electrode surface modified by the gold nanoparticle material through AuS bond. The high specific surface area of Fe MOF and the conductivity of the gold nanoparticles enhance the electron transfer efficiency. The MOF with peroxidase activity catalyzes H2O2 oxidation of hydroquinone (HQ) to amplify the peak current signal. Fe MOF forms an aptamer-cortisol complex in the HQ/H2O2 system, weakening the peak current signal, thereby achieving high sensitivity and high selectivity detection of cortisol. The optimized sensor shows an excellent linear relationship in the range of 551.7 nM (R2 = 0.98), and the detection limit reaches 0.097 ng/ml (S/N = 3). Compared with the traditional ELISA method, the detection time of sensors is shortened from 4 h to 20 min, and the cost is reduced by 80 %. This result has important application potential in the fields of stress-related disease screening, personalized health management and sports medicine.
{"title":"Highly sensitive electrochemical aptasensor for detecting human sweat cortisol using iron-based MOF-modified gold nanoparticles","authors":"Liying Jiang , Songbo Yang , Mei Wang","doi":"10.1016/j.inoche.2025.116095","DOIUrl":"10.1016/j.inoche.2025.116095","url":null,"abstract":"<div><div>As the main stress hormone in the human body, its abnormal concentration is closely related to a variety of diseases. The current methods for detecting cortisol require large laboratories, complex testing and professionals. Therefore, the development of efficient and portable testing technologies is of great significance to clinical diagnosis and health monitoring. This study designed for the first time an aptamer electrochemical sensor based on metal iron-based organic framework (MOF) nanosheets on which gold nanoparticles are modified, achieving high selectivity, portable and rapid detection of cortisol in sweat. Cortisol aptamer is fixed on the electrode surface modified by the gold nanoparticle material through Au<img>S bond. The high specific surface area of Fe MOF and the conductivity of the gold nanoparticles enhance the electron transfer efficiency. The MOF with peroxidase activity catalyzes H<sub>2</sub>O<sub>2</sub> oxidation of hydroquinone (HQ) to amplify the peak current signal. Fe MOF forms an aptamer-cortisol complex in the HQ/H<sub>2</sub>O<sub>2</sub> system, weakening the peak current signal, thereby achieving high sensitivity and high selectivity detection of cortisol. The optimized sensor shows an excellent linear relationship in the range of 551.7 nM (R<sup>2</sup> = 0.98), and the detection limit reaches 0.097 ng/ml (S/N = 3). Compared with the traditional ELISA method, the detection time of sensors is shortened from 4 h to 20 min, and the cost is reduced by 80 %. This result has important application potential in the fields of stress-related disease screening, personalized health management and sports medicine.</div></div>","PeriodicalId":13609,"journal":{"name":"Inorganic Chemistry Communications","volume":"185 ","pages":"Article 116095"},"PeriodicalIF":5.4,"publicationDate":"2025-12-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145881829","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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