Pub Date : 2026-06-01Epub Date: 2026-02-09DOI: 10.1016/j.chemphys.2026.113121
Xin Cao , Gaijuan Guo , Shuxiang Mu , Jinyan Guo , Min Zhao , Haibo Xia , Donghai Zhang , Sansan Ding
Despite of attracting an immense attention across various fields, the inherent surface hydrophobicity and weak bonding property of carbon fiber-reinforced polymer (CFRP) inevitably undermine their potential for large-scale application. Here, an innovative bio-inspired soft-hard synergistic strategy has been creatively proposed. Through the ingenious utilization of one-pot co-assembly of dopamine hydrochloride and tetraethoxysilane in an aqueous medium, CFRP was endowed with improved surface roughness and hydrophilicity. Systematic optimization experiments were conducted to determine the optimal modification parameters, and the synergistic mechanism between SiO₂ and polydopamine during co-deposition was elucidated. This study provides a green and efficient method for CFRP surface modification and suggests a promising direction for designing high-performance structural composites with broadened applicability.
{"title":"A soft/hard synergistic strategy to boost the interfacial properties of carbon fiber-reinforced polymers","authors":"Xin Cao , Gaijuan Guo , Shuxiang Mu , Jinyan Guo , Min Zhao , Haibo Xia , Donghai Zhang , Sansan Ding","doi":"10.1016/j.chemphys.2026.113121","DOIUrl":"10.1016/j.chemphys.2026.113121","url":null,"abstract":"<div><div>Despite of attracting an immense attention across various fields, the inherent surface hydrophobicity and weak bonding property of carbon fiber-reinforced polymer (CFRP) inevitably undermine their potential for large-scale application. Here, an innovative bio-inspired soft-hard synergistic strategy has been creatively proposed. Through the ingenious utilization of one-pot co-assembly of dopamine hydrochloride and tetraethoxysilane in an aqueous medium, CFRP was endowed with improved surface roughness and hydrophilicity. Systematic optimization experiments were conducted to determine the optimal modification parameters, and the synergistic mechanism between SiO₂ and polydopamine during co-deposition was elucidated. This study provides a green and efficient method for CFRP surface modification and suggests a promising direction for designing high-performance structural composites with broadened applicability.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"605 ","pages":"Article 113121"},"PeriodicalIF":2.4,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146185758","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 : 2026-06-01Epub Date: 2026-01-31DOI: 10.1016/j.chemphys.2026.113111
Yutao Ying , Haoguang Liu , Chen Chen , Fengxing Jiang , Huanhuan Qiu , Rongri Tan
Two-dimensional (2D) hydrogenated gallium nitride (H-GaN) materials exhibit significant potential for harmful gas adsorption and detection, owing to their unique atomic-scale thickness, ultrahigh specific surface area, and tunable electronic structure. In this study, density functional theory (DFT) calculations are employed to systematically investigate the adsorption characteristics and adsorption mechanisms of three typical hazardous gas molecules (CO, NO, HS) on pristine and Na-modified hydrogenated GaN (Na-H-GaN) surfaces. The calculating results indicate that the binding energy of Na atom on a H-GaN surface is -1.16 eV, and the Na-H-GaN surface exhibits thermodynamic stability at 300 K. The introduction of sodium (Na) atoms has been demonstrated to modify significantly the electronic structure of H-GaN, transforming it from an intrinsic non-magnetic semiconductor to a nonmagnetic conductor. This alteration considerably enhances the gas adsorption capacity of material toward target molecules and increases the magnetic moments of adsorbed NO molecules. Analysis based on recovery time and work function indicate that Na-modified H-GaN exhibits promising potential as an effective sensing material for HS gas at room temperature and as a air purifier. These findings provide a theoretical foundation for the design of H-GaN-based gas sensors.
{"title":"Adsorption of CO, NO and H2S on Na-modified H-GaN: A DFT study","authors":"Yutao Ying , Haoguang Liu , Chen Chen , Fengxing Jiang , Huanhuan Qiu , Rongri Tan","doi":"10.1016/j.chemphys.2026.113111","DOIUrl":"10.1016/j.chemphys.2026.113111","url":null,"abstract":"<div><div>Two-dimensional (2D) hydrogenated gallium nitride (H-GaN) materials exhibit significant potential for harmful gas adsorption and detection, owing to their unique atomic-scale thickness, ultrahigh specific surface area, and tunable electronic structure. In this study, density functional theory (DFT) calculations are employed to systematically investigate the adsorption characteristics and adsorption mechanisms of three typical hazardous gas molecules (CO, NO, H<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>S) on pristine and Na-modified hydrogenated GaN (Na-H-GaN) surfaces. The calculating results indicate that the binding energy of Na atom on a H-GaN surface is -1.16 eV, and the Na-H-GaN surface exhibits thermodynamic stability at 300 K. The introduction of sodium (Na) atoms has been demonstrated to modify significantly the electronic structure of H-GaN, transforming it from an intrinsic non-magnetic semiconductor to a nonmagnetic conductor. This alteration considerably enhances the gas adsorption capacity of material toward target molecules and increases the magnetic moments of adsorbed NO molecules. Analysis based on recovery time and work function indicate that Na-modified H-GaN exhibits promising potential as an effective sensing material for H<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>S gas at room temperature and as a air purifier. These findings provide a theoretical foundation for the design of H-GaN-based gas sensors.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"605 ","pages":"Article 113111"},"PeriodicalIF":2.4,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146185755","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 : 2026-06-01Epub Date: 2026-01-31DOI: 10.1016/j.chemphys.2026.113110
Joel Rodriguez, Silvia Tinte, Sergio D. Dalosto
The copper-containing nitrite reductase (CuNiR) employs a dipeptide motif composed of cysteine and histidine residues (the Cys-His bridge) to mediate electron transfer (ET) during one-electron reduction of nitrite to nitric oxide in its catalytic cycle. Within this Cys-His bridge, two possible ET pathways have been proposed: one proceeding through the peptide backbone atoms and another mediated by atoms involved in a hydrogen bond. A detailed atomistic understanding of both total and local transmission through the Cys-His bridge is therefore of great interest for elucidating the factors that regulate CuNiR activity. In this work, we characterize the topological features of the Cys-His bridge relevant to ET by combining density functional theory with nonequilibrium Green’s function transport calculations. We find that local transmissions near the Fermi energy involving hydrogen bond atoms constitute the dominant pathway. This pathway remains robust under small structural perturbations that weaken the hydrogen bond interaction, and only in the absence of the hydrogen bond does ET proceed through the backbone atoms, which then act as a secondary pathway. Importantly, quantum interference effects arising from the coexistence of the two competing pathways lead to a complete suppression of the backbone-mediated ET close to the . This result contrasts with previous studies that attribute the dominance of one ET pathway over the other to variations in the Cu-Cys electronic strength coupling. Finally, we explore the potential use of the two competing transmissions pathways present in the Cys-His dipeptide as part of a molecular junction useful for electronic devices.
{"title":"Unveiling the relevant electron transfer pathways in nitrite reductases: Hydrogen bond versus backbone","authors":"Joel Rodriguez, Silvia Tinte, Sergio D. Dalosto","doi":"10.1016/j.chemphys.2026.113110","DOIUrl":"10.1016/j.chemphys.2026.113110","url":null,"abstract":"<div><div>The copper-containing nitrite reductase (CuNiR) employs a dipeptide motif composed of cysteine and histidine residues (the Cys-His bridge) to mediate electron transfer (ET) during one-electron reduction of nitrite to nitric oxide in its catalytic cycle. Within this Cys-His bridge, two possible ET pathways have been proposed: one proceeding through the peptide backbone atoms and another mediated by atoms involved in a hydrogen bond. A detailed atomistic understanding of both total and local transmission through the Cys-His bridge is therefore of great interest for elucidating the factors that regulate CuNiR activity. In this work, we characterize the topological features of the Cys-His bridge relevant to ET by combining density functional theory with nonequilibrium Green’s function transport calculations. We find that local transmissions near the Fermi energy involving hydrogen bond atoms constitute the dominant pathway. This pathway remains robust under small structural perturbations that weaken the hydrogen bond interaction, and only in the absence of the hydrogen bond does ET proceed through the backbone atoms, which then act as a secondary pathway. Importantly, quantum interference effects arising from the coexistence of the two competing pathways lead to a complete suppression of the backbone-mediated ET close to the <span><math><msub><mrow><mi>E</mi></mrow><mrow><mi>F</mi></mrow></msub></math></span>. This result contrasts with previous studies that attribute the dominance of one ET pathway over the other to variations in the Cu-Cys electronic strength coupling. Finally, we explore the potential use of the two competing transmissions pathways present in the Cys-His dipeptide as part of a molecular junction useful for electronic devices.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"605 ","pages":"Article 113110"},"PeriodicalIF":2.4,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146185762","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 : 2026-06-01Epub Date: 2026-01-27DOI: 10.1016/j.chemphys.2026.113099
Ying Zhao, Hongbin Zhuang, Xin Xin, Tiantian Qiao, Wei Shi
The excited state intramolecular double proton transfer (ESIDPT) is a complex process. Systematic research on it is conducive to understanding the mechanism of molecular tautomerism and developing new probe molecules. In this work, the density functional theory (DFT) and the time-dependent density functional theory (TD-DFT) methods are used to reveal the ESIDPT mechanism of compound named probe1, derived from 2-Aminothiophenol, 4-aminosalicylic acid and salicylaldehyde. The potential energy surfaces (PESs) analysis meticulously incorporates potential energy curves (PECs) analysis and energy barrier values to confirm the path of the ESIDPT process. Furthermore, the path of the ESIDPT process is verified by the reduced density gradient (RDG) analysis, topological parameters, the core-valence bifurcation (CVB) index and hydrogen bonding energies. In addition, the electron transfer and charge redistribution under photoexcitation, resulting from the electron density of the O1 and O4 atoms decreased, while that N3 and N6 atoms increased, leading to the distinct different of H proton transfer for intramolecular hydrogen bond 1 (IHB1) and intramolecular hydrogen bond 2 (IHB2). Our work provides deep insights in multi-step proton transfer mechanism through various means and offers theoretical basis for the development of new fluorescent probe molecules.
{"title":"Mechanistic investigation into a bifunctional fluorescent probe based on excited state intramolecular double proton transfer process","authors":"Ying Zhao, Hongbin Zhuang, Xin Xin, Tiantian Qiao, Wei Shi","doi":"10.1016/j.chemphys.2026.113099","DOIUrl":"10.1016/j.chemphys.2026.113099","url":null,"abstract":"<div><div>The excited state intramolecular double proton transfer (ESIDPT) is a complex process. Systematic research on it is conducive to understanding the mechanism of molecular tautomerism and developing new probe molecules. In this work, the density functional theory (DFT) and the time-dependent density functional theory (TD-DFT) methods are used to reveal the ESIDPT mechanism of compound named probe1, derived from 2-Aminothiophenol, 4-aminosalicylic acid and salicylaldehyde. The potential energy surfaces (PESs) analysis meticulously incorporates potential energy curves (PECs) analysis and energy barrier values to confirm the path of the ESIDPT process. Furthermore, the path of the ESIDPT process is verified by the reduced density gradient (RDG) analysis, topological parameters, the core-valence bifurcation (CVB) index and hydrogen bonding energies. In addition, the electron transfer and charge redistribution under photoexcitation, resulting from the electron density of the O<sub>1</sub> and O<sub>4</sub> atoms decreased, while that N<sub>3</sub> and N<sub>6</sub> atoms increased, leading to the distinct different of H proton transfer for intramolecular hydrogen bond 1 (IHB1) and intramolecular hydrogen bond 2 (IHB2). Our work provides deep insights in multi-step proton transfer mechanism through various means and offers theoretical basis for the development of new fluorescent probe molecules.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"605 ","pages":"Article 113099"},"PeriodicalIF":2.4,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146076939","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 : 2026-06-01Epub Date: 2026-02-09DOI: 10.1016/j.chemphys.2026.113120
Muhammad Aminu Auwalu , Gregory R. Wiedman , Yuanwei Zhang
Perfluorooctane sulfonate (PFOS) and perfluorooctanoic acid (PFOA) are persistent in water bodies and are highly thermal and chemically stable, making them non-biodegradable. When bound with proteins, this can pose health risks. Several detection methods involving; chromatography, mass spectrometry, and other PFOS/PFOA detection procedures are time-consuming. Here, fluorescence spectroscopy is used to probe PFOS and PFOA by utilizing a chromophore-bound serum albumin complex based on the squaraine (SQ) dye's photophysical properties. The prepared SQ herein interacted with bovine serum albumin (BSA) which forms SQ-BSA complex and showed strong fluorescence signal. Subsequent PFOS and PFOA addition revealed a gradual fluorescence turn-on and turn-off respectively, which continued to change along these two directions up to 20 μM. Overall, these sequentially studied tri-component systems (SQ, BSA, PFOS/PFOA) discriminative response relies on the SQ-BSA's different interacting behaviors with PFOS and PFOA. The discrimination ability of PFOS and PFOA by the SQ-BSA complex becomes ascribed by the different interacting abilities of these two harmful pollutants with BSA amongst various studies. Therefore, the result shows potential new insights towards PFAS discrimination study and offers mechanistic insight into how PFOS and PFOA may influence albumin structures.
{"title":"PFOS and PFOA interaction with organic chromophore bound serum albumin","authors":"Muhammad Aminu Auwalu , Gregory R. Wiedman , Yuanwei Zhang","doi":"10.1016/j.chemphys.2026.113120","DOIUrl":"10.1016/j.chemphys.2026.113120","url":null,"abstract":"<div><div>Perfluorooctane sulfonate (PFOS) and perfluorooctanoic acid (PFOA) are persistent in water bodies and are highly thermal and chemically stable, making them non-biodegradable. When bound with proteins, this can pose health risks. Several detection methods involving; chromatography, mass spectrometry, and other PFOS/PFOA detection procedures are time-consuming. Here, fluorescence spectroscopy is used to probe PFOS and PFOA by utilizing a chromophore-bound serum albumin complex based on the squaraine (SQ) dye's photophysical properties. The prepared SQ herein interacted with bovine serum albumin (BSA) which forms SQ-BSA complex and showed strong fluorescence signal. Subsequent PFOS and PFOA addition revealed a gradual fluorescence turn-on and turn-off respectively, which continued to change along these two directions up to 20 μM. Overall, these sequentially studied tri-component systems (SQ, BSA, PFOS/PFOA) discriminative response relies on the SQ-BSA's different interacting behaviors with PFOS and PFOA. The discrimination ability of PFOS and PFOA by the SQ-BSA complex becomes ascribed by the different interacting abilities of these two harmful pollutants with BSA amongst various studies. Therefore, the result shows potential new insights towards PFAS discrimination study and offers mechanistic insight into how PFOS and PFOA may influence albumin structures.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"605 ","pages":"Article 113120"},"PeriodicalIF":2.4,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146185761","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 : 2026-06-01Epub Date: 2026-01-27DOI: 10.1016/j.chemphys.2026.113102
Hanan A. Althobaiti , Rais Ahmad Khan , Bon H. Koo , Bashayr Alanazi , Ibtisam Alali , M.D. Alshahrani , Akhilesh Kumar Yadav , Wahid Ali
This study investigates pristine M-graphene (MGN) and phosphorus-decorated M-graphene (MGN–P) as potential sensor materials for SO₂ and O₃ using density functional theory (DFT). Phosphorus doping reduces the MGN energy gap by 23.2% and creates active sites that enhance gas adsorption. The adsorption energies of SO₂ and O₃ increase from −0.24 and − 0.25 eV on MGN to −2.18 and − 4.05 eV on MGN–P, indicating a transition from weak physisorption to chemisorption. Frontier molecular orbital analysis and MEP maps clarify the adsorption mechanisms, while NBO results show charge transfer in MGN–P, with O₃ exhibiting the highest value. RDG, IRI, and QTAIM analyses reveal combined van der Waals and weak covalent interactions stabilizing the complexes. Gas selectivity studies toward O₃, SO₂, O₂, H2O, and N₂ confirm that O₃ interacts most strongly, identifying MGN–P as a highly promising material for selective and sensitive detection of hazardous SO₂ and O₃ gases.
{"title":"Unveiling the potential of M-graphene and phosphorus-decorated M-graphene for SO₂ and O₃ gas sensing: Insights from DFT study","authors":"Hanan A. Althobaiti , Rais Ahmad Khan , Bon H. Koo , Bashayr Alanazi , Ibtisam Alali , M.D. Alshahrani , Akhilesh Kumar Yadav , Wahid Ali","doi":"10.1016/j.chemphys.2026.113102","DOIUrl":"10.1016/j.chemphys.2026.113102","url":null,"abstract":"<div><div>This study investigates pristine M-graphene (MGN) and phosphorus-decorated M-graphene (MGN–P) as potential sensor materials for SO₂ and O₃ using density functional theory (DFT). Phosphorus doping reduces the MGN energy gap by 23.2% and creates active sites that enhance gas adsorption. The adsorption energies of SO₂ and O₃ increase from −0.24 and − 0.25 eV on MGN to −2.18 and − 4.05 eV on MGN–P, indicating a transition from weak physisorption to chemisorption. Frontier molecular orbital analysis and MEP maps clarify the adsorption mechanisms, while NBO results show charge transfer in MGN–P, with O₃ exhibiting the highest value. RDG, IRI, and QTAIM analyses reveal combined van der Waals and weak covalent interactions stabilizing the complexes. Gas selectivity studies toward O₃, SO₂, O₂, H<sub>2</sub>O, and N₂ confirm that O₃ interacts most strongly, identifying MGN–P as a highly promising material for selective and sensitive detection of hazardous SO₂ and O₃ gases.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"605 ","pages":"Article 113102"},"PeriodicalIF":2.4,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146185759","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 : 2026-06-01Epub Date: 2026-02-01DOI: 10.1016/j.chemphys.2026.113114
Leandro S. Ribeiro , Adrya J.P. Cordeiro , Narcizo M. Souza Neto , José G. Silva Filho , Gilberto D. Saraiva , Adenilson O. dos Santos , Paulo T.C. Freire , Sanclayton G.C. Moreira , Francisco F. de Sousa
In this paper, we report a systematic study on the thermodynamic stability of the l-ascorbic acid (L-AA) crystal using Raman scattering and synchrotron X-ray diffraction (SXRD). The application of high pressure induced a rich sequence of phase transitions, reflecting the remarkable flexibility of its hydrogen-bond network. To achieve a better interpretation of the phase transitions at lower pressures (0.00–5.90 GPa), periodic density functional theory (DFT) calculations were performed at different pressure values (0.0, 2.0, 3.0, and 6.0 GPa). Detailed Raman analysis was performed over the spectral range from 65 to 1550 cm−1. The observed spectral changes were interpreted as two conformational phase transitions occurring at 1.24–2.10 GPa and 5.80–7.50 GPa, and two structural phase transitions at 4.79–5.74 GPa and 8.90–12.50 GPa. A reliable assignment of inter- and intramolecular Raman and infrared modes, based on periodic DFT calculations under ambient-temperature and pressure conditions, is also provided.
{"title":"Elucidation of the pressure–induced phase transitions in l-ascorbic acid crystal through synchrotron XRD and Raman studies combined with first-principles calculations","authors":"Leandro S. Ribeiro , Adrya J.P. Cordeiro , Narcizo M. Souza Neto , José G. Silva Filho , Gilberto D. Saraiva , Adenilson O. dos Santos , Paulo T.C. Freire , Sanclayton G.C. Moreira , Francisco F. de Sousa","doi":"10.1016/j.chemphys.2026.113114","DOIUrl":"10.1016/j.chemphys.2026.113114","url":null,"abstract":"<div><div>In this paper, we report a systematic study on the thermodynamic stability of the <span>l</span>-ascorbic acid (L-AA) crystal using Raman scattering and synchrotron X-ray diffraction (SXRD). The application of high pressure induced a rich sequence of phase transitions, reflecting the remarkable flexibility of its hydrogen-bond network. To achieve a better interpretation of the phase transitions at lower pressures (0.00–5.90 GPa), periodic density functional theory (DFT) calculations were performed at different pressure values (0.0, 2.0, 3.0, and 6.0 GPa). Detailed Raman analysis was performed over the spectral range from 65 to 1550 cm<sup>−1</sup>. The observed spectral changes were interpreted as two conformational phase transitions occurring at 1.24–2.10 GPa and 5.80–7.50 GPa, and two structural phase transitions at 4.79–5.74 GPa and 8.90–12.50 GPa. A reliable assignment of inter- and intramolecular Raman and infrared modes, based on periodic DFT calculations under ambient-temperature and pressure conditions, is also provided.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"605 ","pages":"Article 113114"},"PeriodicalIF":2.4,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146185754","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 : 2026-06-01Epub Date: 2026-02-05DOI: 10.1016/j.chemphys.2026.113112
Xiaohua Zheng , Huilin Han , Ruomeng Zhang , Jingting Yang
Photocatalysis is a green and efficient technology for degrading organic pollutants. However, its development is restricted by the high recombination rate of photogenerated electron-hole pairs. In this study, double-Z-type BiVO4/AgBr/Ag2MoO4 ternary photocatalysts were successfully synthesized by a one-step precipitation method at room temperature, and their photocatalytic performance for degrading rhodamine B (RhB) was investigated. The composition and microstructure of the photocatalysts were characterized by X-ray diffraction (XRD), cold field scanning electron microscopy (FE-SEM), X-ray energy dispersive spectroscopy (EDS), specific surface area testing, and X-ray photoelectron spectroscopy (XPS). The results of ultraviolet-visible diffuse reflectance spectroscopy (UV–Vis DRS), photoluminescence (PL), and electrochemical impedance spectroscopy (EIS) indicate that the optical properties of the photocatalysts are good. Under visible light irradiation, the BiVO4/AgBr/Ag2MoO4 photocatalyst with Ag2MoO4 mass fraction of 12% achieved a degradation rate > 99% within 12 min, with degradation rates 260.5, 6.1, and 161.7 times that of pure BiVO4, AgBr, and Ag2MoO4, respectively. In addition, holes (h+) and superoxide radicals (·O2−) are the main active species, and hydroxyl radicals (·OH) also have a certain influence during the photocatalysis process, according to the active species capture experiments. This study demonstrates that the ternary photocatalyst has the potential to efficiently degrade organic pollutants under sunlight.
{"title":"Construction and photocatalytic performance of dual Z-scheme BiVO4/AgBr/Ag2MoO4 heterojunction for enhanced photocatalytic degradation of rhodamine B","authors":"Xiaohua Zheng , Huilin Han , Ruomeng Zhang , Jingting Yang","doi":"10.1016/j.chemphys.2026.113112","DOIUrl":"10.1016/j.chemphys.2026.113112","url":null,"abstract":"<div><div>Photocatalysis is a green and efficient technology for degrading organic pollutants. However, its development is restricted by the high recombination rate of photogenerated electron-hole pairs. In this study, double-Z-type BiVO<sub>4</sub>/AgBr/Ag<sub>2</sub>MoO<sub>4</sub> ternary photocatalysts were successfully synthesized by a one-step precipitation method at room temperature, and their photocatalytic performance for degrading rhodamine B (RhB) was investigated. The composition and microstructure of the photocatalysts were characterized by X-ray diffraction (XRD), cold field scanning electron microscopy (FE-SEM), X-ray energy dispersive spectroscopy (EDS), specific surface area testing, and X-ray photoelectron spectroscopy (XPS). The results of ultraviolet-visible diffuse reflectance spectroscopy (UV–Vis DRS), photoluminescence (PL), and electrochemical impedance spectroscopy (EIS) indicate that the optical properties of the photocatalysts are good. Under visible light irradiation, the BiVO<sub>4</sub>/AgBr/Ag<sub>2</sub>MoO<sub>4</sub> photocatalyst with Ag<sub>2</sub>MoO<sub>4</sub> mass fraction of 12% achieved a degradation rate > 99% within 12 min, with degradation rates 260.5, 6.1, and 161.7 times that of pure BiVO<sub>4</sub>, AgBr, and Ag<sub>2</sub>MoO<sub>4</sub>, respectively. In addition, holes (h<sup>+</sup>) and superoxide radicals (·O<sup>2−</sup>) are the main active species, and hydroxyl radicals (·OH) also have a certain influence during the photocatalysis process, according to the active species capture experiments. This study demonstrates that the ternary photocatalyst has the potential to efficiently degrade organic pollutants under sunlight.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"605 ","pages":"Article 113112"},"PeriodicalIF":2.4,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146185752","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 : 2026-06-01Epub Date: 2026-02-10DOI: 10.1016/j.chemphys.2026.113125
Jianwei Zhang , Qi Zhao , Lei Zhang , Jinyun Wang , Cheng Sun
This study investigates the uniaxial tensile deformation behavior of CuAl functionally graded alloys under different crystallographic orientations (〈0 1 0〉, 〈1 1 0〉, 〈1 1 1〉, 〈1 1 2〉) using molecular dynamics simulations. The results show that orientations 〈1 1 1〉 and 〈1 1 0〉, with dense atomic packing and multiple slip systems, exhibit higher yield strengths and delayed void nucleation. In contrast, 〈0 10〉 and 〈1 1 2〉 orientations transition into plastic deformation at lower strains, leading to early instability. The stress-strain curve correlates strongly with the potential energy curve, indicating a coupling between energy accumulation and defect evolution. Dislocation analysis reveals that 1/6 〈1 1 2〉 Shockley partial dislocations dominate across orientations, with density and evolution varying by orientation. Additionally, the transformation from FCC to HCP and amorphous structures is the primary plastic mechanism, particularly pronounced in the 〈1 1 2〉 orientation. The findings highlight the strong crystallographic dependence of CuAl alloys' mechanical performance and provide insights for optimizing gradient material designs.
{"title":"Mechanical property analysis of CuAl functionally graded alloys under different crystallographic orientations","authors":"Jianwei Zhang , Qi Zhao , Lei Zhang , Jinyun Wang , Cheng Sun","doi":"10.1016/j.chemphys.2026.113125","DOIUrl":"10.1016/j.chemphys.2026.113125","url":null,"abstract":"<div><div>This study investigates the uniaxial tensile deformation behavior of Cu<img>Al functionally graded alloys under different crystallographic orientations (〈0 1 0〉, 〈1 1 0〉, 〈1 1 1〉, 〈1 1 2〉) using molecular dynamics simulations. The results show that orientations 〈1 1 1〉 and 〈1 1 0〉, with dense atomic packing and multiple slip systems, exhibit higher yield strengths and delayed void nucleation. In contrast, 〈0 10〉 and 〈1 1 2〉 orientations transition into plastic deformation at lower strains, leading to early instability. The stress-strain curve correlates strongly with the potential energy curve, indicating a coupling between energy accumulation and defect evolution. Dislocation analysis reveals that 1/6 〈1 1 2〉 Shockley partial dislocations dominate across orientations, with density and evolution varying by orientation. Additionally, the transformation from FCC to HCP and amorphous structures is the primary plastic mechanism, particularly pronounced in the 〈1 1 2〉 orientation. The findings highlight the strong crystallographic dependence of Cu<img>Al alloys' mechanical performance and provide insights for optimizing gradient material designs.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"605 ","pages":"Article 113125"},"PeriodicalIF":2.4,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146185760","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 : 2026-06-01Epub Date: 2026-02-05DOI: 10.1016/j.chemphys.2026.113118
Zhaopeng Zhou , Anqi Jiang
Heterostructure-based photodetectors have garnered significant research attention owing to their superior electrical and photoresponsive properties. In the present study, the optoelectronic characteristics of trilayer PtSe2/SnSeS/PtSe2 and SnSeS/PtSe2/SnSeS heterojunctions were systematically examined through first-principles calculations. The findings reveal that both trilayer heterojunctions exhibit indirect band gaps of 0.278 eV and 0.301 eV, respectively, along with type-II band alignment. Interfacial charge transfer within these trilayer heterojunctions induces a pronounced built-in electric field. Furthermore, the band gap values of the PtSe2/SnSeS/PtSe2 and SnSeS/PtSe2/SnSeS heterojunctions can be modulated by biaxial strain, variations in interlayer spacing, and the application of external electric fields. The absorption coefficient peaks for the trilayer heterojunctions attain magnitudes of 1.81 × 105 cm−1 and 1.83 × 105 cm−1, respectively. These results underscore the promising potential of trilayer PtSe2/SnSeS/PtSe2 and SnSeS/PtSe2/SnSeS heterostructures for deployment in advanced optoelectronic devices with enhanced performance.
{"title":"Theoretical study on the photoelectric response properties of trilayer PtSe2/SnSeS/PtSe2 and SnSeS/PtSe2/SnSeS for digital media technology","authors":"Zhaopeng Zhou , Anqi Jiang","doi":"10.1016/j.chemphys.2026.113118","DOIUrl":"10.1016/j.chemphys.2026.113118","url":null,"abstract":"<div><div>Heterostructure-based photodetectors have garnered significant research attention owing to their superior electrical and photoresponsive properties. In the present study, the optoelectronic characteristics of trilayer PtSe<sub>2</sub>/SnSeS/PtSe<sub>2</sub> and SnSeS/PtSe<sub>2</sub>/SnSeS heterojunctions were systematically examined through first-principles calculations. The findings reveal that both trilayer heterojunctions exhibit indirect band gaps of 0.278 eV and 0.301 eV, respectively, along with type-II band alignment. Interfacial charge transfer within these trilayer heterojunctions induces a pronounced built-in electric field. Furthermore, the band gap values of the PtSe<sub>2</sub>/SnSeS/PtSe<sub>2</sub> and SnSeS/PtSe<sub>2</sub>/SnSeS heterojunctions can be modulated by biaxial strain, variations in interlayer spacing, and the application of external electric fields. The absorption coefficient peaks for the trilayer heterojunctions attain magnitudes of 1.81 × 10<sup>5</sup> cm<sup>−1</sup> and 1.83 × 10<sup>5</sup> cm<sup>−1</sup>, respectively. These results underscore the promising potential of trilayer PtSe<sub>2</sub>/SnSeS/PtSe<sub>2</sub> and SnSeS/PtSe<sub>2</sub>/SnSeS heterostructures for deployment in advanced optoelectronic devices with enhanced performance.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"605 ","pages":"Article 113118"},"PeriodicalIF":2.4,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146185756","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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