Pub Date : 2026-03-16Epub Date: 2026-01-19DOI: 10.1016/j.cplett.2026.142662
Tamer H.A. Hasanin , Mohammed N.I. Shehata , Mohamed Y. El-Sayed , Heba S.M. Abd Elhafez , Tarek Ahmed Seaf Elnasr , I.M. Ahmed , Mahmoud A.A. Ibrahim
σ-Hole site-based interactions of aerogen-containing molecules (ZO4, where Z = Ar, Kr, and Xe) in a tetrahedral molecular geometry with simultaneous CO Lewis bases (LBs) were investigated using diverse ab-initio methods. Dimeric, trimeric, tetrameric, and pentameric ZO4⋯(CO)n complexes (n = 1–4) were optimized and analyzed. Energetically, ZO4⋯(CO)n complexes exhibited appreciable negative interaction energies ranging from −0.88 to −7.05 kcal/mol, with interaction strength increasing with both the number of Lewis bases and the atomic size of the aerogen atom. Topological and noncovalent interaction analyses confirmed the presence of bond paths and green isosurfaces within ZO4⋯(CO)n complexes, respectively.
{"title":"Sigma-hole site-based interactions of Aerogen-containing molecules with simultaneous Lewis bases: an ab-initio study","authors":"Tamer H.A. Hasanin , Mohammed N.I. Shehata , Mohamed Y. El-Sayed , Heba S.M. Abd Elhafez , Tarek Ahmed Seaf Elnasr , I.M. Ahmed , Mahmoud A.A. Ibrahim","doi":"10.1016/j.cplett.2026.142662","DOIUrl":"10.1016/j.cplett.2026.142662","url":null,"abstract":"<div><div>σ-Hole site-based interactions of aerogen-containing molecules (ZO<sub>4</sub>, where Z = Ar, Kr, and Xe) in a tetrahedral molecular geometry with simultaneous CO Lewis bases (LBs) were investigated using diverse <em>ab-initio</em> methods. Dimeric, trimeric, tetrameric, and pentameric ZO<sub>4</sub>⋯(CO)<sub>n</sub> complexes (<em>n</em> = 1–4) were optimized and analyzed. Energetically, ZO<sub>4</sub>⋯(CO)<sub>n</sub> complexes exhibited appreciable negative interaction energies ranging from −0.88 to −7.05 kcal/mol, with interaction strength increasing with both the number of Lewis bases and the atomic size of the aerogen atom. Topological and noncovalent interaction analyses confirmed the presence of bond paths and green isosurfaces within ZO<sub>4</sub>⋯(CO)<sub>n</sub> complexes, respectively.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"887 ","pages":"Article 142662"},"PeriodicalIF":3.1,"publicationDate":"2026-03-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146074911","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 : 2026-03-16Epub Date: 2026-01-16DOI: 10.1016/j.cplett.2026.142655
Naoya Osato, Akihiro Yamaguchi, Noriyoshi Arai
Polymer self-assembly is inherently multiscale: coarse-grained (CG) simulations capture mesoscale organization, whereas all-atom (AA) molecular dynamics resolves local interactions. We present ANY-RM, a fast and straightforward reverse-mapping method that reconstructs AA star-polymer structures from a dissipative particle dynamics configuration by converting bead coordinates into a concentration-distribution field and placing atoms to satisfy local composition constraints. The AA models retain CG phase separation while restoring atomistic detail. Static structure agrees across scales. Our method enables the investigation of both large-scale organization and detailed molecular interactions, offering a comprehensive understanding of polymer self-assembly across multiple scales.
{"title":"General reverse mapping of phase-separating polymers — Bridge from DPD to atomistic MD for star-polymer assemblies","authors":"Naoya Osato, Akihiro Yamaguchi, Noriyoshi Arai","doi":"10.1016/j.cplett.2026.142655","DOIUrl":"10.1016/j.cplett.2026.142655","url":null,"abstract":"<div><div>Polymer self-assembly is inherently multiscale: coarse-grained (CG) simulations capture mesoscale organization, whereas all-atom (AA) molecular dynamics resolves local interactions. We present ANY-RM, a fast and straightforward reverse-mapping method that reconstructs AA star-polymer structures from a dissipative particle dynamics configuration by converting bead coordinates into a concentration-distribution field and placing atoms to satisfy local composition constraints. The AA models retain CG phase separation while restoring atomistic detail. Static structure agrees across scales. Our method enables the investigation of both large-scale organization and detailed molecular interactions, offering a comprehensive understanding of polymer self-assembly across multiple scales.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"887 ","pages":"Article 142655"},"PeriodicalIF":3.1,"publicationDate":"2026-03-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146025324","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 : 2026-03-16Epub Date: 2026-01-29DOI: 10.1016/j.cplett.2026.142676
Carlos M.O. Bastos , Emanuel J.A. dos Santos , José A. dos S. Laranjeira , Kleuton A.L. Lima , Alexandre C. Dias , Douglas S. Galvão , Luiz A. Ribeiro Junior
Two-dimensional (2D) metallic kagome lattices provide an ideal platform for exploring geometric frustration and lattice stability in elemental systems. Motivated by recent realizations of goldene and kagome goldene, we investigate free-standing kagome monolayers of Cu, Ag, and Au using first-principles calculations and ab initio molecular dynamics. All systems satisfy the 2D Born stability criteria. Phonon calculations show that the unstrained kagome phase is dynamically unstable, while moderate biaxial tensile strain stabilizes Ag and Au. Finite-temperature simulations reveal rapid reconstruction in Cu, metastability in Ag, and competing kagome and trigonal motifs in Au.
{"title":"Kagome topology in two-dimensional noble-metal monolayers","authors":"Carlos M.O. Bastos , Emanuel J.A. dos Santos , José A. dos S. Laranjeira , Kleuton A.L. Lima , Alexandre C. Dias , Douglas S. Galvão , Luiz A. Ribeiro Junior","doi":"10.1016/j.cplett.2026.142676","DOIUrl":"10.1016/j.cplett.2026.142676","url":null,"abstract":"<div><div>Two-dimensional (2D) metallic kagome lattices provide an ideal platform for exploring geometric frustration and lattice stability in elemental systems. Motivated by recent realizations of goldene and kagome goldene, we investigate free-standing kagome monolayers of Cu, Ag, and Au using first-principles calculations and ab initio molecular dynamics. All systems satisfy the 2D Born stability criteria. Phonon calculations show that the unstrained kagome phase is dynamically unstable, while moderate biaxial tensile strain stabilizes Ag and Au. Finite-temperature simulations reveal rapid reconstruction in Cu, metastability in Ag, and competing kagome and trigonal motifs in Au.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"887 ","pages":"Article 142676"},"PeriodicalIF":3.1,"publicationDate":"2026-03-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146170695","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}
Here, we introduced Mn to bismuth titanate (BTO) nanosheet structure in different doping levels (0.1–0.3) to boost the piezocatalytic degradation of organic dyes. Mn-doped BTO (xMn-BTO) nanosheets (x = 0–0.3), were synthesized via a facile hydrothermal method. Piezocatalytic experiments indicated that 0.1Mn-BTO nanosheet exhibited remarkable piezocatalytic degradation, in which 97% of RhB was decontaminated within 25 min with a degradation rate constant (kapp) of 0.1242 min−1. The 0.1Mn-BTO nanosheet successfully created heterojunctions among its various components, enhancing the piezocatalytic degradation of RhB by promoting the migration of charge carriers induced by piezoelectric effects and improving the lifetime of carrier charges.
{"title":"Efficient ultrasound-assisted piezocatalytic degradation of organic dyes using Mn-doped Bi4Ti3O12 nanosheets","authors":"Alireza Mahmoudi Hashemi , Shahrbanoo Rahman Setayesh , Mahdi Hasanzadeh","doi":"10.1016/j.cplett.2026.142684","DOIUrl":"10.1016/j.cplett.2026.142684","url":null,"abstract":"<div><div>Here, we introduced Mn to bismuth titanate (BTO) nanosheet structure in different doping levels (0.1–0.3) to boost the piezocatalytic degradation of organic dyes. Mn-doped BTO (xMn-BTO) nanosheets (x = 0–0.3), were synthesized via a facile hydrothermal method. Piezocatalytic experiments indicated that 0.1Mn-BTO nanosheet exhibited remarkable piezocatalytic degradation, in which 97% of RhB was decontaminated within 25 min with a degradation rate constant (k<sub>app</sub>) of 0.1242 min<sup>−1</sup>. The 0.1Mn-BTO nanosheet successfully created heterojunctions among its various components, enhancing the piezocatalytic degradation of RhB by promoting the migration of charge carriers induced by piezoelectric effects and improving the lifetime of carrier charges.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"887 ","pages":"Article 142684"},"PeriodicalIF":3.1,"publicationDate":"2026-03-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146170879","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 : 2026-03-16Epub Date: 2026-01-20DOI: 10.1016/j.cplett.2026.142663
Yaping Lv , Shuangli Du , Huan Zhang , Chuang Song , Hongbao Zhao , Liancong Wang , Mingji Ding
The behavior of methane in nanoporous carbon was investigated at 298 K and 0–20 MPa in the presence of three imidazolium-based ionic liquids (ILs) bearing different alkyl chain lengths: [Emim][BF4], [Bmim][BF4], and [HOmim][BF4]. The ILs suppressed CH4 adsorption, with efficacy decreasing as [Emim][BF4] > [Bmim][BF4] > [HOmim][BF4]. The bilayer methane adsorption structure forms as ILs preferentially occupy high-energy graphene sites, reducing first-layer methane density and displacing molecules to the second layer. CH4 diffusion declined with IL loading due to increased surface roughness and narrowed transport pathways. Molecular insights underpin the application of ILs in CBM recovery and gas control.
{"title":"Microscopic regulatory mechanism of imidazole-based ionic liquids on methane adsorption-desorption-diffusion processes","authors":"Yaping Lv , Shuangli Du , Huan Zhang , Chuang Song , Hongbao Zhao , Liancong Wang , Mingji Ding","doi":"10.1016/j.cplett.2026.142663","DOIUrl":"10.1016/j.cplett.2026.142663","url":null,"abstract":"<div><div>The behavior of methane in nanoporous carbon was investigated at 298 K and 0–20 MPa in the presence of three imidazolium-based ionic liquids (ILs) bearing different alkyl chain lengths: [Emim][BF<sub>4</sub>], [Bmim][BF<sub>4</sub>], and [HOmim][BF<sub>4</sub>]. The ILs suppressed CH<sub>4</sub> adsorption, with efficacy decreasing as [Emim][BF<sub>4</sub>] > [Bmim][BF<sub>4</sub>] > [HOmim][BF<sub>4</sub>]. The bilayer methane adsorption structure forms as ILs preferentially occupy high-energy graphene sites, reducing first-layer methane density and displacing molecules to the second layer. CH<sub>4</sub> diffusion declined with IL loading due to increased surface roughness and narrowed transport pathways. Molecular insights underpin the application of ILs in CBM recovery and gas control.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"887 ","pages":"Article 142663"},"PeriodicalIF":3.1,"publicationDate":"2026-03-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146025323","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 : 2026-03-16Epub Date: 2026-01-19DOI: 10.1016/j.cplett.2026.142661
Tao Xu, Yuanzhi Li, Lei Ji
Adsorption is among the most effective approaches for controlling volatile organic compound (VOCs) pollution. In this study, highly crystalline NaY zeolite (Y90-FT) was successfully synthesized by incorporating fluorine-containing silica gel filtrate into a silica sol system followed by a gradient heating hydrothermal process. The results demonstrate that NaY zeolite with a high specific surface area (954 m2/g) and excellent toluene saturated adsorption capacity (361.6 mg/g) can be effectively produced via conventional hydrothermal synthesis. Furthermore, Y90-FT maintained remarkable regeneration stability over four consecutive cycles, exhibiting consistent and superior VOCs adsorption performance.
{"title":"Addition of fluorosilicic acid leads to a significant increase in toluene adsorption capacity of Y molecular sieve","authors":"Tao Xu, Yuanzhi Li, Lei Ji","doi":"10.1016/j.cplett.2026.142661","DOIUrl":"10.1016/j.cplett.2026.142661","url":null,"abstract":"<div><div>Adsorption is among the most effective approaches for controlling volatile organic compound (VOCs) pollution. In this study, highly crystalline NaY zeolite (Y90-FT) was successfully synthesized by incorporating fluorine-containing silica gel filtrate into a silica sol system followed by a gradient heating hydrothermal process. The results demonstrate that NaY zeolite with a high specific surface area (954 m<sup>2</sup>/g) and excellent toluene saturated adsorption capacity (361.6 mg/g) can be effectively produced via conventional hydrothermal synthesis. Furthermore, Y90-FT maintained remarkable regeneration stability over four consecutive cycles, exhibiting consistent and superior VOCs adsorption performance.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"887 ","pages":"Article 142661"},"PeriodicalIF":3.1,"publicationDate":"2026-03-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146025322","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 : 2026-03-16Epub Date: 2026-01-16DOI: 10.1016/j.cplett.2026.142656
Trong-Nghia Nguyen , Pham Van Tien , Hue Minh Thi Nguyen
A theoretical investigation of the CH + C2H5OH reaction has been conducted to elucidate detailed mechanisms and to evaluate its temperature- and pressure-dependent kinetics. The potential energy surface was explored using high-level CCSD(T)/CBS extrapolations [//BHandHLYP/cc-pVQZ, //M06-2X/cc-pVQZ], composite methods (CBS-QB3, G4), and low-cost CCSD(T)//DFT approaches. All reaction channels involving CH insertion into the OH, CH, and CC bonds proceed via submerged or nearly barrierless transition states, yielding highly exothermic intermediates. The major products are CH3CH2 + CH2O, CH2CHCH3 + OH, and CH2CHOH + CH3. The CCSD(T)/CBS results are in good agreement with available experimental data and serve as benchmarks for assessing the trade-off between computational cost and accuracy. RRKM/master equation calculations indicate that direct decomposition dominates over collisional stabilization. These findings provide mechanistic insight into CH-ethanol reactivity and establish a framework for modeling reactions of larger alcohols.
{"title":"Theoretical elucidation of C2H5OH and CH interaction: insights into reaction mechanisms and kinetics","authors":"Trong-Nghia Nguyen , Pham Van Tien , Hue Minh Thi Nguyen","doi":"10.1016/j.cplett.2026.142656","DOIUrl":"10.1016/j.cplett.2026.142656","url":null,"abstract":"<div><div>A theoretical investigation of the CH + C<sub>2</sub>H<sub>5</sub>OH reaction has been conducted to elucidate detailed mechanisms and to evaluate its temperature- and pressure-dependent kinetics. The potential energy surface was explored using high-level CCSD(T)/CBS extrapolations [//BHandHLYP/cc-pVQZ, //M06-2X/cc-pVQZ], composite methods (CBS-QB3, G4), and low-cost CCSD(T)//DFT approaches. All reaction channels involving CH insertion into the O<img>H, C<img>H, and C<img>C bonds proceed via submerged or nearly barrierless transition states, yielding highly exothermic intermediates. The major products are CH<sub>3</sub>CH<sub>2</sub> + CH<sub>2</sub>O, CH<sub>2</sub>CHCH<sub>3</sub> + OH, and CH<sub>2</sub>CHOH + CH<sub>3</sub>. The CCSD(T)/CBS results are in good agreement with available experimental data and serve as benchmarks for assessing the trade-off between computational cost and accuracy. RRKM/master equation calculations indicate that direct decomposition dominates over collisional stabilization. These findings provide mechanistic insight into CH-ethanol reactivity and establish a framework for modeling reactions of larger alcohols.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"887 ","pages":"Article 142656"},"PeriodicalIF":3.1,"publicationDate":"2026-03-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146025433","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 : 2026-03-16Epub Date: 2026-01-21DOI: 10.1016/j.cplett.2026.142672
Ruyi Jia, Xuesen Zhao, Tianji Xing, Tao Sun
LAMMPS is employed to construct adsorption models of graphene on four distinct micro-structured gold substrates (smooth, U-shaped groove, V-shaped groove, and rectangular groove). Subsequently, the force state and degree of adsorption of graphene on these substrates are analyzed. Finally, by varying parameters such as the number of graphene layers, normal load, temperature, and contact radius, the effects of these factors on the friction and wear performance of graphene are systematically investigated. This study elucidates the friction mechanisms of graphene under diverse environmental and microstructural conditions, thereby providing a theoretical foundation for its application on gold.
{"title":"Molecular dynamics-based study of the frictional properties of graphene on several microstructured gold surfaces","authors":"Ruyi Jia, Xuesen Zhao, Tianji Xing, Tao Sun","doi":"10.1016/j.cplett.2026.142672","DOIUrl":"10.1016/j.cplett.2026.142672","url":null,"abstract":"<div><div>LAMMPS is employed to construct adsorption models of graphene on four distinct micro-structured gold substrates (smooth, U-shaped groove, V-shaped groove, and rectangular groove). Subsequently, the force state and degree of adsorption of graphene on these substrates are analyzed. Finally, by varying parameters such as the number of graphene layers, normal load, temperature, and contact radius, the effects of these factors on the friction and wear performance of graphene are systematically investigated. This study elucidates the friction mechanisms of graphene under diverse environmental and microstructural conditions, thereby providing a theoretical foundation for its application on gold.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"887 ","pages":"Article 142672"},"PeriodicalIF":3.1,"publicationDate":"2026-03-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146074879","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 : 2026-03-01Epub Date: 2026-01-09DOI: 10.1016/j.cplett.2026.142636
Yongfeng He, Xian Liu, Yu Pan, Qingkang Zhang, Xun Wang
MIL-53(Fe)@α-Bi2O3 was synthesised for removal of tetracycline from water using hydrothermal method. Experiments on the photocatalytic adsorption of tetracycline revealed that the ideal synthesis molar ratio was found to be 1:5, corresponding to 20% MIL-53(Fe)@α-Bi2O3. After 90 min of dark reaction followed by 90 min of light reaction using a 400 W mercury lamp, the tetracycline removal reached 98.5%.20% MIL-53(Fe)@α-Bi2O3 showed significant adsorption-photocatalytic synergism (60 min of direct photoreaction without dark reaction) for tetracycline degradation rate of 96.5%. These findings demonstrate that the 20%MIL-53 (Fe)@α-Bi2O3 catalytic converter is a new adsorption layered adsorption that can effectively treat tetracycline.
{"title":"Preparation of MIL-53(Fe)@α-Bi2O3 photocatalyst and its degradation performance on tetracycline","authors":"Yongfeng He, Xian Liu, Yu Pan, Qingkang Zhang, Xun Wang","doi":"10.1016/j.cplett.2026.142636","DOIUrl":"10.1016/j.cplett.2026.142636","url":null,"abstract":"<div><div>MIL-53(Fe)@α-Bi<sub>2</sub>O<sub>3</sub> was synthesised for removal of tetracycline from water using hydrothermal method. Experiments on the photocatalytic adsorption of tetracycline revealed that the ideal synthesis molar ratio was found to be 1:5, corresponding to 20% MIL-53(Fe)@α-Bi<sub>2</sub>O<sub>3</sub>. After 90 min of dark reaction followed by 90 min of light reaction using a 400 W mercury lamp, the tetracycline removal reached 98.5%.20% MIL-53(Fe)@α-Bi<sub>2</sub>O<sub>3</sub> showed significant adsorption-photocatalytic synergism (60 min of direct photoreaction without dark reaction) for tetracycline degradation rate of 96.5%. These findings demonstrate that the 20%MIL-53 (Fe)@α-Bi<sub>2</sub>O<sub>3</sub> catalytic converter is a new adsorption layered adsorption that can effectively treat tetracycline.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"886 ","pages":"Article 142636"},"PeriodicalIF":3.1,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145974266","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 : 2026-03-01Epub Date: 2025-12-30DOI: 10.1016/j.cplett.2025.142631
Youngrog Kim , Suyoung Jang , Mayur A. Gaikwad , Youseong Park , Dong Hyun Kang , Jong-Sook Lee , Jin Hyeok Kim
Photoelectrochemical (PEC) water splitting offers a sustainable route for solar hydrogen (H2) production. Cu2ZnSn(S,Se)4 (CZTSSe), an earth-abundant and non-toxic semiconductor, serves as an efficient photocathode owing to its ideal band gap, strong light absorption, and favorable band alignment for H2 evolution. The effect of absorber thickness on magnetron-sputtered Mo/CZTSSe/CdS/TiO2/Pt photocathodes was systematically investigated. The 1.63 μm-thick CZTSSe layer exhibited superior crystallinity, larger grains, and uniform morphology, yielding 18.22 mA cm−2 at 0 VRHE with a 2.22 % half-cell solar-to‑hydrogen efficiency and ∼ 94 % retention after 90 min, highlighting absorber thickness as a key factor for scalable PEC H2 production.
光电化学（PEC）水分解为太阳能制氢（H2）提供了一条可持续的途径。Cu2ZnSn(S,Se)4 （CZTSSe）是一种储量丰富且无毒的半导体材料，具有理想的带隙、强的光吸收和有利于H2演化的能带排列，是一种高效的光电阴极材料。系统研究了吸收体厚度对磁控溅射Mo/CZTSSe/CdS/TiO2/Pt光电阴极的影响。1.63 μm厚的CZTSSe层具有优异的结晶度、更大的晶粒和均匀的形貌，在0 VRHE下产率为18.22 mA cm−2，半电池太阳能制氢效率为2.22%，90 min后保留率为~ 94%，突出了吸收层厚度是可扩展的PEC制氢的关键因素。
{"title":"Sputtering-enabled thickness engineering of CZTSSe photocathodes for enhanced hydrogen production via optimized light absorption and carrier transport","authors":"Youngrog Kim , Suyoung Jang , Mayur A. Gaikwad , Youseong Park , Dong Hyun Kang , Jong-Sook Lee , Jin Hyeok Kim","doi":"10.1016/j.cplett.2025.142631","DOIUrl":"10.1016/j.cplett.2025.142631","url":null,"abstract":"<div><div>Photoelectrochemical (PEC) water splitting offers a sustainable route for solar hydrogen (H<sub>2</sub>) production. Cu<sub>2</sub>ZnSn(S,Se)<sub>4</sub> (CZTSSe), an earth-abundant and non-toxic semiconductor, serves as an efficient photocathode owing to its ideal band gap, strong light absorption, and favorable band alignment for H<sub>2</sub> evolution. The effect of absorber thickness on magnetron-sputtered Mo/CZTSSe/CdS/TiO<sub>2</sub>/Pt photocathodes was systematically investigated. The 1.63 μm-thick CZTSSe layer exhibited superior crystallinity, larger grains, and uniform morphology, yielding 18.22 mA cm<sup>−2</sup> at 0 V<sub>RHE</sub> with a 2.22 % half-cell solar-to‑hydrogen efficiency and ∼ 94 % retention after 90 min, highlighting absorber thickness as a key factor for scalable PEC H<sub>2</sub> production.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"886 ","pages":"Article 142631"},"PeriodicalIF":3.1,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145882725","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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