Pub Date : 2025-03-01DOI: 10.1016/j.cplett.2025.142020
Hoang Van Ngoc, Huynh Thi Phuong Thuy
This study explores the adsorption behavior of NO, CO, and CO2 gases on two-dimensional Ni-doped ZnO (NiZnO) monolayers using density functional theory (DFT) and the VASP framework. The pristine NiZnO monolayer exhibits semi-metallic behavior and retains a planar, graphene-like structure post-adsorption, while adsorption induces metallicity. Magnetic analysis shows a quenching of the total magnetic moment in the CO2-adsorbed structure. Optical studies reveal strong absorption in the near-UV region, with significant electron-hole density generation. These findings highlight the potential of NiZnO monolayers for nanoscale gas sensing and optoelectronic applications.
{"title":"Study of NO, CO, and CO2 gas adsorption on Ni-doped ZnO monolayers for sensing applications","authors":"Hoang Van Ngoc, Huynh Thi Phuong Thuy","doi":"10.1016/j.cplett.2025.142020","DOIUrl":"10.1016/j.cplett.2025.142020","url":null,"abstract":"<div><div>This study explores the adsorption behavior of NO, CO, and CO<sub>2</sub> gases on two-dimensional Ni-doped ZnO (NiZnO) monolayers using density functional theory (DFT) and the VASP framework. The pristine NiZnO monolayer exhibits semi-metallic behavior and retains a planar, graphene-like structure post-adsorption, while adsorption induces metallicity. Magnetic analysis shows a quenching of the total magnetic moment in the CO<sub>2</sub>-adsorbed structure. Optical studies reveal strong absorption in the near-UV region, with significant electron-hole density generation. These findings highlight the potential of NiZnO monolayers for nanoscale gas sensing and optoelectronic applications.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"868 ","pages":"Article 142020"},"PeriodicalIF":2.8,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143552027","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 : 2025-03-01DOI: 10.1016/j.cplett.2025.141988
Junhui Yang , Chong Li , Jida Zhang , Sheng Li , Rongfeng Sun , Yanlei Shang
Current work presents a theoretical investigation on the reaction kinetics of CHNO and H/CH radicals. The potential energy surfaces are determined at the DLPNO-CCSD(T)/CBS(T-Q)//M08-HX/ma-TZVP level of theory. The advanced MS-CVT/SCT method is used to compute the rate constants of important channels, while the pressure effect on the effective rate constants is also explored using the RRKM/ME method. Kinetic calculations suggest that the radical addition to the N atom is nearly exclusive and dominates the reactions CHNO + H/CH. Besides the major bimolecular products CH and HNO, more attention should be paid to the combustion chemistry subset of stable adduct intermediates.
{"title":"Theoretical study on reaction kinetics of CH3NO and H/CH3 radicals","authors":"Junhui Yang , Chong Li , Jida Zhang , Sheng Li , Rongfeng Sun , Yanlei Shang","doi":"10.1016/j.cplett.2025.141988","DOIUrl":"10.1016/j.cplett.2025.141988","url":null,"abstract":"<div><div>Current work presents a theoretical investigation on the reaction kinetics of CH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>NO and H/CH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> radicals. The potential energy surfaces are determined at the DLPNO-CCSD(T)/CBS(T-Q)//M08-HX/ma-TZVP level of theory. The advanced MS-CVT/SCT method is used to compute the rate constants of important channels, while the pressure effect on the effective rate constants is also explored using the RRKM/ME method. Kinetic calculations suggest that the radical addition to the N atom is nearly exclusive and dominates the reactions CH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>NO + H/CH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>. Besides the major bimolecular products CH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> and HNO, more attention should be paid to the combustion chemistry subset of stable adduct intermediates.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"868 ","pages":"Article 141988"},"PeriodicalIF":2.8,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143529752","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 present work, given the significant influence of substituents on molecular characteristics, we focus on investigating the excited state dynamics of 2,2′-bipyridyl-3,3′-diol-5,5′-dicarboxylic acid (BPOH-COOH) derivatives. All theoretical calculations are primarily carried out using DFT and TDDFT methods. In this study, we explicitly prove that the influence of -COOR substituent with different group IA elements on the ESIPT process of BPOH system. Furthermore, we investigate excited-state double proton transfer (ESDPT) process of BPOH via analysis about our constructed S1-state potential energy surface (PES) and demonstrate the alkali-regulated stepwise ESDPT mechanism for BPOH system.
{"title":"Computational investigation about photo-induced hydrogen bonding interactions and excited state double proton transfer behaviors for alkali substituted BPOH compounds","authors":"Zibo Shen , Chang Liu , Yuanyuan Zhou , Jinfeng Zhao , Jiahe Chen","doi":"10.1016/j.cplett.2025.142021","DOIUrl":"10.1016/j.cplett.2025.142021","url":null,"abstract":"<div><div>In the present work, given the significant influence of substituents on molecular characteristics, we focus on investigating the excited state dynamics of 2,2′-bipyridyl-3,3′-diol-5,5′-dicarboxylic acid (BPOH-COOH) derivatives. All theoretical calculations are primarily carried out using DFT and TDDFT methods. In this study, we explicitly prove that the influence of -COOR substituent with different group IA elements on the ESIPT process of BPOH system. Furthermore, we investigate excited-state double proton transfer (ESDPT) process of BPOH via analysis about our constructed S<sub>1</sub>-state potential energy surface (PES) and demonstrate the alkali-regulated stepwise ESDPT mechanism for BPOH system.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"868 ","pages":"Article 142021"},"PeriodicalIF":2.8,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143552028","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 : 2025-03-01DOI: 10.1016/j.cplett.2025.142025
Sheng Qin, Jiangping Wu, Ruipeng Zheng, Xiaobin Du, Qiyan Zhang
The vapour phase reactions of perfluoro(3-isopropyl-4-methyl-2-pentene) (T2) and perfluoro(2,4-dimethyl-3-ethyl-2-pentene) (T3) with OH were investigated at 272 and 298 K by the relative rate method. The rate constants for the reaction of T2 and T3 with OH were measured to be 8.56 × 10−15 and 1.19 × 10−15 cm3molecule- 1s- 1 at 298 K, respectively. The atmospheric lifetimes of T2 and T3 were estimated to be 4.7 and 39 years, while their radiative efficiency was determined to be 0.658 and 0.747 Wm−2 ppb−1, respectively. The 100-year global warming potentials of T2 and T3 were estimated to be 430 and 3800, respectively.
{"title":"Global warming potentials of two C9-perfluoroalkenes","authors":"Sheng Qin, Jiangping Wu, Ruipeng Zheng, Xiaobin Du, Qiyan Zhang","doi":"10.1016/j.cplett.2025.142025","DOIUrl":"10.1016/j.cplett.2025.142025","url":null,"abstract":"<div><div>The vapour phase reactions of perfluoro(3-isopropyl-4-methyl-2-pentene) (T2) and perfluoro(2,4-dimethyl-3-ethyl-2-pentene) (T3) with OH were investigated at 272 and 298 K by the relative rate method. The rate constants for the reaction of T2 and T3 with OH were measured to be 8.56 × 10<sup>−15</sup> and 1.19 × 10<sup>−15</sup> cm<sup>3</sup>molecule<sup>- 1</sup>s<sup>- 1</sup> at 298 K, respectively. The atmospheric lifetimes of T2 and T3 were estimated to be 4.7 and 39 years, while their radiative efficiency was determined to be 0.658 and 0.747 Wm<sup>−2</sup> ppb<sup>−1</sup>, respectively. The 100-year global warming potentials of T2 and T3 were estimated to be 430 and 3800, respectively.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"868 ","pages":"Article 142025"},"PeriodicalIF":2.8,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143562600","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 : 2025-02-27DOI: 10.1016/j.cplett.2025.142002
Manxi Leng , Pengyan Xue , Xin Chen
The hydrogen evolution reaction (HER) is endurable approach to deriving hydrogen from water. Inspired by the synergistic effect of alloy, the density functional theory is applied to investigate the HER activity on Pt-Sb alloy. Based on our calculations, the surface energy values of all surfaces are lower than that of Pt(111), indicating their stability. The Gibbs free energy of *H of PtSb(012) and PtSb2(110) is −0.01 and −0.03 eV, exhibiting excellent performance. The water dissociation barrier of PtSb2(111) is 0.79 eV, which is superior to Pt(111) with 1.22 eV. Our work hopes to provide information for HER binary alloy catalyst.
{"title":"Exploration of the catalytic potential of platinum‑antimony (Pt-Sb) bimetallic catalyst for hydrogen evolution reaction: Insights gained from density functional theory","authors":"Manxi Leng , Pengyan Xue , Xin Chen","doi":"10.1016/j.cplett.2025.142002","DOIUrl":"10.1016/j.cplett.2025.142002","url":null,"abstract":"<div><div>The hydrogen evolution reaction (HER) is endurable approach to deriving hydrogen from water. Inspired by the synergistic effect of alloy, the density functional theory is applied to investigate the HER activity on Pt-Sb alloy. Based on our calculations, the surface energy values of all surfaces are lower than that of Pt(111), indicating their stability. The Gibbs free energy of *H of PtSb(012) and PtSb<sub>2</sub>(110) is −0.01 and −0.03 eV, exhibiting excellent performance. The water dissociation barrier of PtSb<sub>2</sub>(111) is 0.79 eV, which is superior to Pt(111) with 1.22 eV. Our work hopes to provide information for HER binary alloy catalyst.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"867 ","pages":"Article 142002"},"PeriodicalIF":2.8,"publicationDate":"2025-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143549468","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 : 2025-02-27DOI: 10.1016/j.cplett.2025.141986
Yijun Zhou , Linxue Zheng , Peng Wang , Guangyue Li
This work presents a comprehensive theoretical investigation into the fluorescence sensing mechanism of a reported fluorescent probe for the detection of Hg2+ cations (SAA, 2023, 291, 122,379). Utilizing TDDFT calculations, we elucidate the excited-state structures that underpin the probe's high selectivity and sensitivity towards Hg2+. The electronic transitions are analyzed through frontier molecular orbital theory. The fluorescence intensity enhancement is attributed to the inhibition of PET in the presence of Hg2+, leading to a local-excited state that facilitates fluorescence emission. The probe's selectivity is conformed to be due to polarization of Hg2+ and high binding energies.
{"title":"Theoretical study on a PET-inhibiting fluorescent probe for Hg2+ cation: A TDDFT approach","authors":"Yijun Zhou , Linxue Zheng , Peng Wang , Guangyue Li","doi":"10.1016/j.cplett.2025.141986","DOIUrl":"10.1016/j.cplett.2025.141986","url":null,"abstract":"<div><div>This work presents a comprehensive theoretical investigation into the fluorescence sensing mechanism of a reported fluorescent probe for the detection of Hg<sup>2+</sup> cations (SAA, 2023, 291, 122,379). Utilizing TDDFT calculations, we elucidate the excited-state structures that underpin the probe's high selectivity and sensitivity towards Hg<sup>2+</sup>. The electronic transitions are analyzed through frontier molecular orbital theory. The fluorescence intensity enhancement is attributed to the inhibition of PET in the presence of Hg<sup>2+</sup>, leading to a local-excited state that facilitates fluorescence emission. The probe's selectivity is conformed to be due to polarization of Hg<sup>2+</sup> and high binding energies.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"867 ","pages":"Article 141986"},"PeriodicalIF":2.8,"publicationDate":"2025-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143534149","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 : 2025-02-27DOI: 10.1016/j.cplett.2025.142023
Qiushi Wang , Wenyuan Wang , Kejia Zhang , Zhen Wang , Kai Su
The severity of the problem of oily sewage has prompted in-depth research on the mechanism of flocculation treatment. Most of the existing simulation studies focus on the interaction of a single type of pollutant, flocculant or solution, and the simulation research on the complex pollution system of oily sewage is still insufficient. In this study, molecular dynamics (MD) simulations and density functional theory (DFT) calculations were used to explore the interaction mechanism between different types of polyacrylamide (PAM) and oil molecules. The results show that AM-DMDAA-BA exhibits the strongest electron transfer ability and the best flocculation performance due to its small energy level difference. 40 °C was determined to be the optimal temperature for the four PAM flocculation treatment of oily wastewater; Due to its positive charge and hydrophobic group, AM-DMDAA-BA has a stronger electrostatic adsorption and hydrophobic effect with oil droplet molecules. The adsorption effect of AM-DMDAA-BA and CPAM on oil droplet molecules was better than that of NPAM and APAM, which could effectively break the agglomeration state between oil droplets and form a stable floc structure. This study provides a theoretical basis and technical support for the flocculation treatment of oily wastewater.
{"title":"Molecular simulation of polyacrylamide types on flocculation performance in oily wastewater","authors":"Qiushi Wang , Wenyuan Wang , Kejia Zhang , Zhen Wang , Kai Su","doi":"10.1016/j.cplett.2025.142023","DOIUrl":"10.1016/j.cplett.2025.142023","url":null,"abstract":"<div><div>The severity of the problem of oily sewage has prompted in-depth research on the mechanism of flocculation treatment. Most of the existing simulation studies focus on the interaction of a single type of pollutant, flocculant or solution, and the simulation research on the complex pollution system of oily sewage is still insufficient. In this study, molecular dynamics (MD) simulations and density functional theory (DFT) calculations were used to explore the interaction mechanism between different types of polyacrylamide (PAM) and oil molecules. The results show that AM-DMDAA-BA exhibits the strongest electron transfer ability and the best flocculation performance due to its small energy level difference. 40 °C was determined to be the optimal temperature for the four PAM flocculation treatment of oily wastewater; Due to its positive charge and hydrophobic group, AM-DMDAA-BA has a stronger electrostatic adsorption and hydrophobic effect with oil droplet molecules. The adsorption effect of AM-DMDAA-BA and CPAM on oil droplet molecules was better than that of NPAM and APAM, which could effectively break the agglomeration state between oil droplets and form a stable floc structure. This study provides a theoretical basis and technical support for the flocculation treatment of oily wastewater.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"867 ","pages":"Article 142023"},"PeriodicalIF":2.8,"publicationDate":"2025-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143534362","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 : 2025-02-26DOI: 10.1016/j.cplett.2025.141985
Zhou Yu , Lei Cheng
This study uses ab initio and machine learning-based molecular dynamics simulations to explore solvation structures and ion dynamics in CaCl2 aqueous electrolytes. We identify multiple solvation structures around Ca2+ ions, influencing water molecule orientation extending to second hydration shell and residence times of water molecules in first hydration shell. The self-diffusivities of ions and water molecules, as calculated in machine learning-based molecular dynamics simulations, closely align with experimental measurements. Additionally, we analyze Ca2+ ion transitions across ballistic, subdiffusive, and diffusive regimes by analyzing angle distribution histograms and van Hove correlation function, providing a comprehensive understanding of the underlying molecular interactions.
{"title":"Solvation structures and ion dynamics of CaCl2 aqueous electrolytes using metadynamics and machine learning molecular dynamics simulations","authors":"Zhou Yu , Lei Cheng","doi":"10.1016/j.cplett.2025.141985","DOIUrl":"10.1016/j.cplett.2025.141985","url":null,"abstract":"<div><div>This study uses <em>ab initio</em> and machine learning-based molecular dynamics simulations to explore solvation structures and ion dynamics in CaCl<sub>2</sub> aqueous electrolytes. We identify multiple solvation structures around Ca<sup>2+</sup> ions, influencing water molecule orientation extending to second hydration shell and residence times of water molecules in first hydration shell. The self-diffusivities of ions and water molecules, as calculated in machine learning-based molecular dynamics simulations, closely align with experimental measurements. Additionally, we analyze Ca<sup>2+</sup> ion transitions across ballistic, subdiffusive, and diffusive regimes by analyzing angle distribution histograms and van Hove correlation function, providing a comprehensive understanding of the underlying molecular interactions.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"867 ","pages":"Article 141985"},"PeriodicalIF":2.8,"publicationDate":"2025-02-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143534147","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 : 2025-02-26DOI: 10.1016/j.cplett.2025.142009
N. Ramanathan , K. Sundararajan , Swaroop Chandra
The changes observed on the conformational landscape of tri-alkyl phosphates due to its complexation with metal-nitrates and the influence of polarity of the surrounding environment has been interpreted. Observations from extraction studies involving model phosphates with nitrates of U(VI), Th(IV) and Pu(IV) have been utilized to extrapolate to liquid phase from the insights gained through the matrix isolation infrared and computational studies reported earlier on the conformations of phosphates in gas phase. An observable enrichment of ‘Trans’ form of free extractants while loading metal-nitrates into the organic phase is established as a premonition to phase splitting resulting in third-phase formation.
{"title":"Conformational interconversion as a marker of third phase formation in the extraction of metal nitrates using tri-alkyl phosphate extractants in dodecane diluent: Insights from infrared spectroscopy","authors":"N. Ramanathan , K. Sundararajan , Swaroop Chandra","doi":"10.1016/j.cplett.2025.142009","DOIUrl":"10.1016/j.cplett.2025.142009","url":null,"abstract":"<div><div>The changes observed on the conformational landscape of tri-alkyl phosphates due to its complexation with metal-nitrates and the influence of polarity of the surrounding environment has been interpreted. Observations from extraction studies involving model phosphates with nitrates of U(VI), Th(IV) and Pu(IV) have been utilized to extrapolate to liquid phase from the insights gained through the matrix isolation infrared and computational studies reported earlier on the conformations of phosphates in gas phase. An observable enrichment of ‘Trans’ form of free extractants while loading metal-nitrates into the organic phase is established as a premonition to phase splitting resulting in third-phase formation.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"868 ","pages":"Article 142009"},"PeriodicalIF":2.8,"publicationDate":"2025-02-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143552029","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 : 2025-02-25DOI: 10.1016/j.cplett.2025.142000
Imlilemla Aier, Debarun Dhar Purkayastha
In this study, we developed a novel melamine sponge with bean-shaped CuO nanoparticles (MS/CuO) via a hydrothermal method. The unique nanostructure combined with the sponge's porous structure and CuO's hydrophobicity achieved 98 % separation efficiency along with excellent durability and recyclability. Additionally, the bean-shaped nanostructure along with notable photothermal properties contributed to superior photocatalytic degradation of RhB with 98 % efficiency. This integration of hydrophobic absorption and photothermal photocatalysis into a single material highlights the dual-functionality of MS/CuO as a promising solution for oil-water separation.
{"title":"Dual role of CuO nanoparticles on melamine sponge: Oil-water separation and photocatalytic dye removal","authors":"Imlilemla Aier, Debarun Dhar Purkayastha","doi":"10.1016/j.cplett.2025.142000","DOIUrl":"10.1016/j.cplett.2025.142000","url":null,"abstract":"<div><div>In this study, we developed a novel melamine sponge with bean-shaped CuO nanoparticles (MS/CuO) via a hydrothermal method. The unique nanostructure combined with the sponge's porous structure and CuO's hydrophobicity achieved 98 % separation efficiency along with excellent durability and recyclability. Additionally, the bean-shaped nanostructure along with notable photothermal properties contributed to superior photocatalytic degradation of RhB with 98 % efficiency. This integration of hydrophobic absorption and photothermal photocatalysis into a single material highlights the dual-functionality of MS/CuO as a promising solution for oil-water separation.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"867 ","pages":"Article 142000"},"PeriodicalIF":2.8,"publicationDate":"2025-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143534148","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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