Pub Date : 2025-03-29DOI: 10.1016/j.cplett.2025.142073
Weixian Zhu , Shixin Tan , Yuexian Huang , Ke Gao , Peixin Fu , Lansong Yang , Huafeng Dong , Yuanzheng Yang
This study explores the impact of boron (B) content on the catalytic performance of Mn-based metallic glasses (MGs), specifically Mn₆₈₊ₓSi₁₆B₁₆₋ₓ (x = 0, 3, 5, 7, 10), using first-principles simulations. Increasing B content shifts the d-band center downward, weakening hydrogen adsorption on surface Mn atoms. B enhances the electronic structure of MnB bonds, improving surface active sites and hydrogen activation. However, excessive B content increases the number of BB bonds, reducing catalytic efficiency. The Mn₇₁Si₁₆B₁₃ MG optimizes active sites, improving performance. This study provides insights for designing efficient Mn-based MG catalysts.
{"title":"Enhancing catalytic reduction efficiency of MnSiB metallic glasses through boron modification by first-principles calculations","authors":"Weixian Zhu , Shixin Tan , Yuexian Huang , Ke Gao , Peixin Fu , Lansong Yang , Huafeng Dong , Yuanzheng Yang","doi":"10.1016/j.cplett.2025.142073","DOIUrl":"10.1016/j.cplett.2025.142073","url":null,"abstract":"<div><div>This study explores the impact of boron (B) content on the catalytic performance of Mn-based metallic glasses (MGs), specifically Mn₆₈₊ₓSi₁₆B₁₆₋ₓ (x = 0, 3, 5, 7, 10), using first-principles simulations. Increasing B content shifts the d-band center downward, weakening hydrogen adsorption on surface Mn atoms. B enhances the electronic structure of Mn<img>B bonds, improving surface active sites and hydrogen activation. However, excessive B content increases the number of B<img>B bonds, reducing catalytic efficiency. The Mn₇₁Si₁₆B₁₃ MG optimizes active sites, improving performance. This study provides insights for designing efficient Mn-based MG catalysts.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"868 ","pages":"Article 142073"},"PeriodicalIF":2.8,"publicationDate":"2025-03-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143768759","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 : 2025-03-29DOI: 10.1016/j.cplett.2025.142068
Daria M. Plastinina , Evgenii N. Chesnokov
Using a tunable DFB diode laser, 17 absorption lines of the NH2 radical in the range of 6451–6474 cm−1 were detected. The amidogen radical was produced by the photolysis of NH3. The frequencies and intensities of absorption lines were obtained. Using the strongest line at 6465.13 cm−1, the recombination kinetics was measured. Obtained value 2.6 × 10−12 cm3/s is in the reasonable agreement with the literature data. The results will expand the capabilities of the DFB laser usage technique for studying elementary reactions that are important in the chemistry of nitrogen-containing fuel combustion.
{"title":"Time-resolved NH2 radical detection using 1.5 μm DFB laser","authors":"Daria M. Plastinina , Evgenii N. Chesnokov","doi":"10.1016/j.cplett.2025.142068","DOIUrl":"10.1016/j.cplett.2025.142068","url":null,"abstract":"<div><div>Using a tunable DFB diode laser, 17 absorption lines of the NH<sub>2</sub> radical in the range of 6451–6474 cm<sup>−1</sup> were detected. The amidogen radical was produced by the photolysis of NH<sub>3</sub>. The frequencies and intensities of absorption lines were obtained. Using the strongest line at 6465.13 cm<sup>−1</sup>, the recombination kinetics was measured. Obtained value 2.6 × 10<sup>−12</sup> cm<sup>3</sup>/s is in the reasonable agreement with the literature data. The results will expand the capabilities of the DFB laser usage technique for studying elementary reactions that are important in the chemistry of nitrogen-containing fuel combustion.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"868 ","pages":"Article 142068"},"PeriodicalIF":2.8,"publicationDate":"2025-03-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143768757","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 : 2025-03-29DOI: 10.1016/j.cplett.2025.142050
Liying Zhang , Yanfeng Xiao , Yun Tan , Tiancheng Zhao , Yiming Yan , Hao Qiu , Guoen Wang , Ju Tang , Fuping Zeng
SF6 is widely used in power equipment, and its decomposition products contain alarm information of equipment status. Therefore, in this paper, the adsorption characteristics of V3C2Tx (T = F, O, OH) for SF6 decomposition gases (H2S, SO2, SOF2, and SO2F2) were studied by density functional theory simulation. The results show that V3C2F2 and V3C2O2 have good H2S sensing potential. However, the theoretical response of V3C2(OH)2 to SO2, SOF2, and SO2F2 is very high, and it is suitable as a sensing or gas adsorption material. This research provides a new solution for the safe operation of power equipment.
{"title":"Theoretical study of single-layer V3C2Tx MXene for sensing trace SF6 decomposition characteristic components","authors":"Liying Zhang , Yanfeng Xiao , Yun Tan , Tiancheng Zhao , Yiming Yan , Hao Qiu , Guoen Wang , Ju Tang , Fuping Zeng","doi":"10.1016/j.cplett.2025.142050","DOIUrl":"10.1016/j.cplett.2025.142050","url":null,"abstract":"<div><div>SF<sub>6</sub> is widely used in power equipment, and its decomposition products contain alarm information of equipment status. Therefore, in this paper, the adsorption characteristics of V<sub>3</sub>C<sub>2</sub>T<sub>x</sub> (T = F, O, OH) for SF<sub>6</sub> decomposition gases (H<sub>2</sub>S, SO<sub>2</sub>, SOF<sub>2</sub>, and SO<sub>2</sub>F<sub>2</sub>) were studied by density functional theory simulation. The results show that V<sub>3</sub>C<sub>2</sub>F<sub>2</sub> and V<sub>3</sub>C<sub>2</sub>O<sub>2</sub> have good H<sub>2</sub>S sensing potential. However, the theoretical response of V<sub>3</sub>C<sub>2</sub>(OH)<sub>2</sub> to SO<sub>2</sub>, SOF<sub>2</sub>, and SO<sub>2</sub>F<sub>2</sub> is very high, and it is suitable as a sensing or gas adsorption material. This research provides a new solution for the safe operation of power equipment.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"869 ","pages":"Article 142050"},"PeriodicalIF":2.8,"publicationDate":"2025-03-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143776255","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 : 2025-03-29DOI: 10.1016/j.cplett.2025.142065
Minzhi Wang , Bun Chan , Junming Ho
This paper presents a benchmarking study of DFT functionals and basis sets for the calculation of molecular geometries and binding energies of ion-solvent clusters. The systems examined include various monoatomic and polyatomic ions in water, methanol, and DMSO clusters. The use of high-quality triple-ζ basis sets is recommended for calculation of geometries though less-costly double-ζ basis set can often give good results due to systematic error cancellation. ωB97X-V and ωB97M-V are the two best-performing methods for single point energy calculation with mean errors well below the threshold of chemical accuracy (∼5 kJ mol−1) relative to DLPNO-CCSD(T)/CBS and revDSD-PBEP86-D4/def2-TZVPPD benchmarks.
{"title":"Cost-effective methods for accurate calculation of ion-solvent binding energies","authors":"Minzhi Wang , Bun Chan , Junming Ho","doi":"10.1016/j.cplett.2025.142065","DOIUrl":"10.1016/j.cplett.2025.142065","url":null,"abstract":"<div><div>This paper presents a benchmarking study of DFT functionals and basis sets for the calculation of molecular geometries and binding energies of ion-solvent clusters. The systems examined include various monoatomic and polyatomic ions in water, methanol, and DMSO clusters. The use of high-quality triple-ζ basis sets is recommended for calculation of geometries though less-costly double-ζ basis set can often give good results due to systematic error cancellation. <em>ω</em>B97X-V and <em>ω</em>B97M-V are the two best-performing methods for single point energy calculation with mean errors well below the threshold of chemical accuracy (∼5 kJ mol<sup>−1</sup>) relative to DLPNO-CCSD(T)/CBS and revDSD-PBEP86-D4/def2-TZVPPD benchmarks.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"870 ","pages":"Article 142065"},"PeriodicalIF":2.8,"publicationDate":"2025-03-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143786155","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}
In the mixtures of ionic liquids, consisting of R-N,N,N-trimethylammonium (R N- propyl, N-butyl, N-hexyl) or N, N-diethyl-N-methyl-N-(2-methoxyethyl)ammonium cations and bis(trifluoromethanesulfonyl)imide (TFSI) anions with 1/2-propanol, N-butyltrimethylammonium TFSI - 2-Propanol mixture can store up to 25% CO2 by mole fraction under ambient conditions. In this study, the liquid structure of these systems was analyzed using small- and wide-angle X-ray scattering and neutron diffraction measurements in both air and CO2 environment. As a result, the local structures rarely changed, while the size of concentration fluctuation and the free volume, which can store CO2, grew near the critical points.
{"title":"Liquid structure of quaternary-ammonium ionic liquids-propanol mixtures as CO2 absorber: Role of fluctuation","authors":"Fumiya Nemoto , Shusei Maruyama , Kazutaka Ikeda , Hidetoshi Ohshita , Toshiya Otomo , Hiroshi Abe","doi":"10.1016/j.cplett.2025.142047","DOIUrl":"10.1016/j.cplett.2025.142047","url":null,"abstract":"<div><div>In the mixtures of ionic liquids, consisting of R-N,N,N-trimethylammonium (R <span><math><mo>=</mo></math></span> N- propyl, N-butyl, N-hexyl) or N, N-diethyl-N-methyl-N-(2-methoxyethyl)ammonium cations and bis(trifluoromethanesulfonyl)imide (TFSI) anions with 1/2-propanol, N-butyltrimethylammonium TFSI - 2-Propanol mixture can store up to 25% CO<sub>2</sub> by mole fraction under ambient conditions. In this study, the liquid structure of these systems was analyzed using small- and wide-angle X-ray scattering and neutron diffraction measurements in both air and CO<sub>2</sub> environment. As a result, the local structures rarely changed, while the size of concentration fluctuation and the free volume, which can store CO<sub>2</sub>, grew near the critical points.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"868 ","pages":"Article 142047"},"PeriodicalIF":2.8,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143817655","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 : 2025-03-28DOI: 10.1016/j.cplett.2025.142048
Nóra Kovács, Martin Kaupp, Artur Wodyński
First steps towards range-separated local double hybrid (RSLDH) functionals are reported. Optimizations using human-designed local mixing functions (LMFs) for the position-dependence of exact exchange led either to a vanishing perturbational correlation contribution or to a constant LMF, i.e., to the DH25 double hybrid. DH25-D4 achieves the so far lowest WTMAD-2 value (2.13 kcal/mol) of a gDH for the GMTKN55 test suite. Then an “n-LMF” was optimized as a shallow neural network, giving the first true RSLDHs, so far in a post-DH25 manner. A well-structured LMF and WTMAD-2 values down to 1.88 kcal/mol are obtained, without calibrating exchange-energy densities.
{"title":"An evaluation of local double hybrid density functionals","authors":"Nóra Kovács, Martin Kaupp, Artur Wodyński","doi":"10.1016/j.cplett.2025.142048","DOIUrl":"10.1016/j.cplett.2025.142048","url":null,"abstract":"<div><div>First steps towards range-separated local double hybrid (RSLDH) functionals are reported. Optimizations using human-designed local mixing functions (LMFs) for the position-dependence of exact exchange led either to a vanishing perturbational correlation contribution or to a constant LMF, i.e., to the <span><math><mi>ω</mi></math></span>DH25 double hybrid. <span><math><mi>ω</mi></math></span>DH25-D4 achieves the so far lowest WTMAD-2 value (2.13 kcal/mol) of a gDH for the GMTKN55 test suite. Then an “n-LMF” was optimized as a shallow neural network, giving the first true RSLDHs, so far in a post-<span><math><mi>ω</mi></math></span>DH25 manner. A well-structured LMF and WTMAD-2 values down to 1.88 kcal/mol are obtained, without calibrating exchange-energy densities.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"868 ","pages":"Article 142048"},"PeriodicalIF":2.8,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143747408","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-03-28DOI: 10.1016/j.cplett.2025.142064
Guangling Zuo , Yuxin Gao , Yujie Zhu , Jia Du , Hongyong Ye
A series of S-scheme Fe2O3/MnS heterojunction composites have been successfully fabricated through the hydrothermal method by loading Fe2O3 onto the surface of MnS. The XRD demonstrates that the crystalline structure of MnS remains unaltered after loading with Fe2O3. SEM and TEM tests revealed that Fe2O3 is uniformly loaded on the MnS surface and tightly bound to it, forming a high-quality S-scheme heterojunction. Moreover, XPS analysis and work function theory data imply that an internal electric field (IEF) is generated at the interface between Fe2O3 and MnS. Moreover, the IEF not only effectively boosts the separation and transfer of carriers but also greatly preserves the powerful reducing property of MnS conduction band electrons and the strong oxidation property of Fe2O3 valence band holes. The outcomes of hydrogen production by water splitting tests show that the Fe2O3/MnS composite has better hydrogen production performance than pure MnS and Fe2O3. When the loading amount of Fe2O3 reaches 6 wt%, the photolytic hydrogen production rate of the Fe2O3/MnS attains its optimal level, approximately 1075 μmol·g−1·h−1, which is approximately 4.7 times that of MnS and 3.2 times that of Fe2O3, respectively. After four cycles, the hydrogen production capacity of Fe2O3/MnS do not show a significant decrease, indicating the favorable reusability of the Fe2O3/MnS composite catalyst.
{"title":"Constructing an S-scheme Fe2O3/MnS heterojunction for efficient photocatalytic H2 evolution in visible light","authors":"Guangling Zuo , Yuxin Gao , Yujie Zhu , Jia Du , Hongyong Ye","doi":"10.1016/j.cplett.2025.142064","DOIUrl":"10.1016/j.cplett.2025.142064","url":null,"abstract":"<div><div>A series of S-scheme Fe<sub>2</sub>O<sub>3</sub>/MnS heterojunction composites have been successfully fabricated through the hydrothermal method by loading Fe<sub>2</sub>O<sub>3</sub> onto the surface of MnS. The XRD demonstrates that the crystalline structure of MnS remains unaltered after loading with Fe<sub>2</sub>O<sub>3</sub>. SEM and TEM tests revealed that Fe<sub>2</sub>O<sub>3</sub> is uniformly loaded on the MnS surface and tightly bound to it, forming a high-quality S-scheme heterojunction. Moreover, XPS analysis and work function theory data imply that an internal electric field (IEF) is generated at the interface between Fe<sub>2</sub>O<sub>3</sub> and MnS. Moreover, the IEF not only effectively boosts the separation and transfer of carriers but also greatly preserves the powerful reducing property of MnS conduction band electrons and the strong oxidation property of Fe<sub>2</sub>O<sub>3</sub> valence band holes. The outcomes of hydrogen production by water splitting tests show that the Fe<sub>2</sub>O<sub>3</sub>/MnS composite has better hydrogen production performance than pure MnS and Fe<sub>2</sub>O<sub>3</sub>. When the loading amount of Fe<sub>2</sub>O<sub>3</sub> reaches 6 wt%, the photolytic hydrogen production rate of the Fe<sub>2</sub>O<sub>3</sub>/MnS attains its optimal level, approximately 1075 μmol·g<sup>−1</sup>·h<sup>−1</sup>, which is approximately 4.7 times that of MnS and 3.2 times that of Fe<sub>2</sub>O<sub>3</sub>, respectively. After four cycles, the hydrogen production capacity of Fe<sub>2</sub>O<sub>3</sub>/MnS do not show a significant decrease, indicating the favorable reusability of the Fe<sub>2</sub>O<sub>3</sub>/MnS composite catalyst.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"869 ","pages":"Article 142064"},"PeriodicalIF":2.8,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143776256","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}
Fullerenes possess unique properties that make them promising for biomedical applications, but their hydrophobicity often leads to aggregation and cytotoxicity, limiting their potential. To address this, we employed molecular dynamics simulations to study the impact of encapsulated cobalt, iron, nickel, and titanium atoms on the hydrophilicity of C84 fullerenes. The results demonstrate that encapsulating metal atoms increases the dipole moment and Gibbs free energy of solvation, significantly enhancing water solubility. Among the tested metals, titanium-encapsulated fullerenes exhibit the highest hydrophilicity. These insights advance the understanding of metal-encapsulated fullerenes and offer strategies to improve their stability and biocompatibility for biomedical use.
{"title":"Influence of encapsulated transition metal atoms on the hydrophilic properties of C84 fullerene: A computational study","authors":"Shakhrizoda Matnazarova , Nosir Matyakubov , Umedjon Khalilov , Maksudbek Yusupov","doi":"10.1016/j.cplett.2025.142067","DOIUrl":"10.1016/j.cplett.2025.142067","url":null,"abstract":"<div><div>Fullerenes possess unique properties that make them promising for biomedical applications, but their hydrophobicity often leads to aggregation and cytotoxicity, limiting their potential. To address this, we employed molecular dynamics simulations to study the impact of encapsulated cobalt, iron, nickel, and titanium atoms on the hydrophilicity of C<sub>84</sub> fullerenes. The results demonstrate that encapsulating metal atoms increases the dipole moment and Gibbs free energy of solvation, significantly enhancing water solubility. Among the tested metals, titanium-encapsulated fullerenes exhibit the highest hydrophilicity. These insights advance the understanding of metal-encapsulated fullerenes and offer strategies to improve their stability and biocompatibility for biomedical use.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"869 ","pages":"Article 142067"},"PeriodicalIF":2.8,"publicationDate":"2025-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143738753","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 : 2025-03-26DOI: 10.1016/j.cplett.2025.142054
Chang Xiao , Zhaoyun Chai , Xiangyu Liu , Tianyu Li , Yuxu Shen , Zipeng Xin , Jian Li
Montmorillonite, a typical clay mineral, significantly influences the macroscopic deformation and fracture of soft rocks through water absorption-induced swelling and mechanical behavior at the atomic scale. Molecular dynamics (MD) simulations were employed to investigate the microscopic mechanical behavior of montmorillonite systems with varying hydration levels under compressive conditions. The effects of water content and loading direction on the crystal structure, mechanical properties, failure modes, and bond evolution were analyzed, and the elastic constants and fracture toughness of the systems were determined. The results demonstrate that the increase of hydration decreases the mechanical properties of the montmorillonite crystal while facilitating the initiation and propagation of cracks within the crystal. The failure mode of the crystal demonstrates significant anisotropy, and the bond evolution shows a strong correlation with the stress-strain curve.
{"title":"Nanomechanical behavior and failure mechanisms of hydrated montmorillonite: Insights from molecular dynamics simulations","authors":"Chang Xiao , Zhaoyun Chai , Xiangyu Liu , Tianyu Li , Yuxu Shen , Zipeng Xin , Jian Li","doi":"10.1016/j.cplett.2025.142054","DOIUrl":"10.1016/j.cplett.2025.142054","url":null,"abstract":"<div><div>Montmorillonite, a typical clay mineral, significantly influences the macroscopic deformation and fracture of soft rocks through water absorption-induced swelling and mechanical behavior at the atomic scale. Molecular dynamics (MD) simulations were employed to investigate the microscopic mechanical behavior of montmorillonite systems with varying hydration levels under compressive conditions. The effects of water content and loading direction on the crystal structure, mechanical properties, failure modes, and bond evolution were analyzed, and the elastic constants and fracture toughness of the systems were determined. The results demonstrate that the increase of hydration decreases the mechanical properties of the montmorillonite crystal while facilitating the initiation and propagation of cracks within the crystal. The failure mode of the crystal demonstrates significant anisotropy, and the bond evolution shows a strong correlation with the stress-strain curve.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"869 ","pages":"Article 142054"},"PeriodicalIF":2.8,"publicationDate":"2025-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143724292","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 : 2025-03-26DOI: 10.1016/j.cplett.2025.142053
Yang Xiao , Rui Ding , Shenghao Cai , Jian Hu , Jianjian Deng , Xinxin Miao , Fen Yu
In this study, ZnO/carbon quantum dots (ZnO/CDs) with enhanced visible light response and photothermal properties were prepared by green synthesis using Lithocarpus pachylepis extract as biological reductants and stabilizers. Compared with pure ZnO, the optimized composite had better solar energy harvesting capacity, which made it could degrade 98 % methylene blue within 40 min. Meanwhile, the photocatalytic stability of the composites was validated by cycling tests. More importantly, ZnO/CDs composites can effectively kill bacteria under the synergistic action of photothermy and photocatalysis. This green synthesized photoresponsive ZnO/CDs composites have broad application prospects in the photocatalytic and antibacterial fields, which provide new ideas and strategies to solve the problems of environmental pollution and public health.
{"title":"Facile green synthesis of photoresponsive ZnO/CDs with Lithocarpus pachylepis extract and their antibacterial activity","authors":"Yang Xiao , Rui Ding , Shenghao Cai , Jian Hu , Jianjian Deng , Xinxin Miao , Fen Yu","doi":"10.1016/j.cplett.2025.142053","DOIUrl":"10.1016/j.cplett.2025.142053","url":null,"abstract":"<div><div>In this study, ZnO/carbon quantum dots (ZnO/CDs) with enhanced visible light response and photothermal properties were prepared by green synthesis using <em>Lithocarpus pachylepis</em> extract as biological reductants and stabilizers. Compared with pure ZnO, the optimized composite had better solar energy harvesting capacity, which made it could degrade 98 % methylene blue within 40 min. Meanwhile, the photocatalytic stability of the composites was validated by cycling tests. More importantly, ZnO/CDs composites can effectively kill bacteria under the synergistic action of photothermy and photocatalysis. This green synthesized photoresponsive ZnO/CDs composites have broad application prospects in the photocatalytic and antibacterial fields, which provide new ideas and strategies to solve the problems of environmental pollution and public health.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"868 ","pages":"Article 142053"},"PeriodicalIF":2.8,"publicationDate":"2025-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143768758","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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