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Theoretical explorations about the ESDPT mechanism associated with solvent-polarity effects for PBSAN fluorophore PBSAN荧光团溶剂极性效应相关ESDPT机制的理论探索
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-05-26 DOI: 10.1016/j.cplett.2025.142188
Xiaoyu Zhang , Qingfang Zhang , Yujian Zhang , Qiuhe Ren , Hengyi Yuan
{"title":"Theoretical explorations about the ESDPT mechanism associated with solvent-polarity effects for PBSAN fluorophore","authors":"Xiaoyu Zhang ,&nbsp;Qingfang Zhang ,&nbsp;Yujian Zhang ,&nbsp;Qiuhe Ren ,&nbsp;Hengyi Yuan","doi":"10.1016/j.cplett.2025.142188","DOIUrl":"10.1016/j.cplett.2025.142188","url":null,"abstract":"<div><div>In this study, we investigated novel phasmidic-bis(N-salicylodeneaniline) (PBSAN) fluorophore that mainly exploring their photoinduced behavior in relation to solvent-polarity effects. Through analyzing structural alterations featuring intramolecular double hydrogen bonds, variations in infrared vibrations, core-valence bifurcation indexes, and frontier molecular orbitals, we confirmed that low solvent polarity more favor the enhancement of hydrogen bonding interactions. By analyzing potential energy barriers and searching transition state configurations, we conducted the detailed investigation into how solvent polarity influences excited state double proton transfer (ESDPT) process. The findings revealed the ESDPT mechanism for PBSAN, but also presented the solvent-polarity-dependent excited state behaviors.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"876 ","pages":"Article 142188"},"PeriodicalIF":2.8,"publicationDate":"2025-05-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144146772","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}
引用次数: 0
Photocatalytic properties of CsPbI3/MoSSe van der Waals heterostructure under biaxial strain 双轴应变下CsPbI3/MoSSe范德华异质结构的光催化性能
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-05-25 DOI: 10.1016/j.cplett.2025.142180
Hegui Liu , Huihua Ji , Jianfeng Zhu , Yijun Zhang , Xiaodong Yang , Yang Shen
{"title":"Photocatalytic properties of CsPbI3/MoSSe van der Waals heterostructure under biaxial strain","authors":"Hegui Liu ,&nbsp;Huihua Ji ,&nbsp;Jianfeng Zhu ,&nbsp;Yijun Zhang ,&nbsp;Xiaodong Yang ,&nbsp;Yang Shen","doi":"10.1016/j.cplett.2025.142180","DOIUrl":"10.1016/j.cplett.2025.142180","url":null,"abstract":"<div><div>Based on first-principles calculations, we investigate the β-CsI/SMoSe heterostructure, which exhibits type-II band alignment and features an optical absorption peak of 1.1 × 10<sup>5</sup> cm<sup>−1</sup> in the visible light spectrum. Under a 4 % compressive strain, the electrostatic potential difference (Δ<em>V</em>) increases to 11.76 eV, with a 45 % enhancement in the optical absorption peak relative to the intrinsic state. At pH = 7, tensile strain tunes the heterostructure to satisfy the REDOX potential requirements for water splitting. These results indicate that the β-CsI/SMoSe heterostructure is a promising candidate for photocatalytic water splitting, providing a theoretical basis for designing high-performance photocatalysts.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"876 ","pages":"Article 142180"},"PeriodicalIF":2.8,"publicationDate":"2025-05-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144146771","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}
引用次数: 0
Probing the NO electroreduction mechanism in single phosphorus atom decorated defective MXene: A first-principles calculations 探索单磷原子修饰缺陷MXene中NO电还原机理：第一性原理计算
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-05-23 DOI: 10.1016/j.cplett.2025.142178
Bin Huang , Guang yuan Ren , Rong Chen , Neng Li
{"title":"Probing the NO electroreduction mechanism in single phosphorus atom decorated defective MXene: A first-principles calculations","authors":"Bin Huang ,&nbsp;Guang yuan Ren ,&nbsp;Rong Chen ,&nbsp;Neng Li","doi":"10.1016/j.cplett.2025.142178","DOIUrl":"10.1016/j.cplett.2025.142178","url":null,"abstract":"<div><div>The efficient electrocatalytic NO reduction (ENOR) to NH<sub>3</sub> is a critical reaction, offering significant economic and environmental benefits. The defective MXene embedded with the single phosphorus atom at the O vacancy were investigated for ENOR using first principles calculations. The results indicate that P@MXene can efficiently activate NO via N-end mode, with P@Cr<sub>2</sub>CO<sub>2</sub> and P@MoCO<sub>2</sub> exhibiting particularly low limiting potentials of −0.27 V for NO conversion to NH<sub>3</sub>. The origin of the catalytic activity of metal-free SACs is elucidated through the “reversal-activation” mechanism. After a rigorous four−stage screening process, stable P@Cr<sub>2</sub>CO<sub>2</sub> exhibits high performance toward NH<sub>3</sub> synthesis.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"874 ","pages":"Article 142178"},"PeriodicalIF":2.8,"publicationDate":"2025-05-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144124878","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}
引用次数: 0
Enhanced hydrogen retention in Ni-filled carbon nanotubes at high temperatures 高温下镍填充碳纳米管中氢潴留增强
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-05-22 DOI: 10.1016/j.cplett.2025.142177
Utkir Uljayev , Farkhodjon Turaev , Abror Ulukmuradov , Kamoliddin Mekhmonov , Umedjon Khalilov
{"title":"Enhanced hydrogen retention in Ni-filled carbon nanotubes at high temperatures","authors":"Utkir Uljayev ,&nbsp;Farkhodjon Turaev ,&nbsp;Abror Ulukmuradov ,&nbsp;Kamoliddin Mekhmonov ,&nbsp;Umedjon Khalilov","doi":"10.1016/j.cplett.2025.142177","DOIUrl":"10.1016/j.cplett.2025.142177","url":null,"abstract":"<div><div>The development of efficient hydrogen storage materials is crucial for advancing renewable energy technologies. A key challenge lies in enhancing hydrogen adsorption and retention, especially at elevated temperatures, to enable practical applications. To address this, we employed reactive molecular dynamics simulations to investigate the impact of endohedral nickel atoms on hydrogen storage in single-walled carbon nanotubes (SWNTs). Our results demonstrate that increasing nickel content significantly enhances hydrogen adsorption and retention. Specifically, 56 % Ni@SWNTs exhibit a minimal decrease in gravimetric density (0.1 wt%) upon heating to 900 K, compared to a 0.62 wt% decrease for pristine SWNTs. This enhancement stems from stronger chemisorption, reduced desorption rates, and increased electrostatic interactions between hydrogen and carbon atoms due to the presence of nickel. These findings highlight the potential of endohedral nickel in SWNTs for developing efficient hydrogen storage materials.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"874 ","pages":"Article 142177"},"PeriodicalIF":2.8,"publicationDate":"2025-05-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144124877","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}
引用次数: 0
Research on the anharmonic effect of main reactions of important intermediate species in NH3/DME mixed combustion NH3/二甲醚混合燃烧中重要中间物质主要反应的非调和效应研究
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-05-22 DOI: 10.1016/j.cplett.2025.142170
Wenhan Zhang , Lei Shi , Wenwen Xia , Yufan Du , Li Yao
{"title":"Research on the anharmonic effect of main reactions of important intermediate species in NH3/DME mixed combustion","authors":"Wenhan Zhang ,&nbsp;Lei Shi ,&nbsp;Wenwen Xia ,&nbsp;Yufan Du ,&nbsp;Li Yao","doi":"10.1016/j.cplett.2025.142170","DOIUrl":"10.1016/j.cplett.2025.142170","url":null,"abstract":"<div><div>In order to investigate the kinetics and thermodynamics of chemical reactions of important intermediate species of NH<sub>3</sub>/DME mixed combustion, this paper analyzed 18 reactions of important species. The harmonic and anharmonic rate constants of these 18 reactions were calculated by YL (Yao-Lin) method and transition state theory, the anharmonic effects of these 18 reactions were analyzed. The results showed that the anharmonic effects of most reactions cannot be ignored, and the anharmonic rate constants compared with the harmonic rate constants were closer to the experimental data. In general, these calculations updated the NH<sub>3</sub>/DME mixed combustion database.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"874 ","pages":"Article 142170"},"PeriodicalIF":2.8,"publicationDate":"2025-05-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144130886","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}
引用次数: 0
Preparation of self-supported TiO2/WO3@W electrode with a nanostructure and its photoelectrocatalytic performance 纳米结构自负载TiO2/WO3@W电极的制备及其光电催化性能
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-05-22 DOI: 10.1016/j.cplett.2025.142176
Yuan Li , Xinyu Zhang , Zhihong Qian , Hongyu Wang , Shuping Luo , Guohua Li
{"title":"Preparation of self-supported TiO2/WO3@W electrode with a nanostructure and its photoelectrocatalytic performance","authors":"Yuan Li ,&nbsp;Xinyu Zhang ,&nbsp;Zhihong Qian ,&nbsp;Hongyu Wang ,&nbsp;Shuping Luo ,&nbsp;Guohua Li","doi":"10.1016/j.cplett.2025.142176","DOIUrl":"10.1016/j.cplett.2025.142176","url":null,"abstract":"<div><div>Self-supported TiO<sub>2</sub>/WO<sub>3</sub>@W electrode with a nanostructure was prepared via an electrochemical anodic oxidation method. Innovatively, natural sunlight was introduced through optical fibers to drive its photoelectrocatalytic (PEC) degradation for methyl orange (MO). The results show that it can achieve a degradation percentage of 86.73 % and rate constant of 0.00571 min<sup>−1</sup> within 360 min. This enhancement can be attributed to the following aspects: its PEC active film grows directly on tungsten conductive substrate to reduce the resistance of charge carrier transportation and improve the binding force between the active film and conductive substrate; the TiO<sub>2</sub>/WO<sub>3</sub> heterojunction increases the separation and migration efficiency of photogenerated carriers and narrows its bandgap to 2.53 eV; the nanostructure and mesoporosity of the active film expose fruitful active sites for photoelectrocatalysis. Notably, this self-supported electrode with a nanostructure eliminates a mass loss during the PEC process in an aqueous solution, thus significantly improve the stability and recyclability of nanopowder photocatalyst.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"874 ","pages":"Article 142176"},"PeriodicalIF":2.8,"publicationDate":"2025-05-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144124876","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}
引用次数: 0
Magnetocaloric effect and specific heat of gapped graphene quantum dots in external fields 间隙石墨烯量子点外场磁热效应和比热
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-05-20 DOI: 10.1016/j.cplett.2025.142173
Shi Wenfang , Ru Zhongliang , Jie Zhang
{"title":"Magnetocaloric effect and specific heat of gapped graphene quantum dots in external fields","authors":"Shi Wenfang ,&nbsp;Ru Zhongliang ,&nbsp;Jie Zhang","doi":"10.1016/j.cplett.2025.142173","DOIUrl":"10.1016/j.cplett.2025.142173","url":null,"abstract":"<div><div>This study examines the effects of temperature, radius, Aharonov-Bohm (AB) flux, and gap energy on the specific heat and magnetocaloric potential of bilayer graphene quantum dots (GQDs). By establishing the continuity of eigen spinors at the GQD interface, we have an equation that reveals the reliance of energy levels on external physical parameters. The specific heat shows a Schottky anomaly, increasing with temperature, peaking, and then decreasing. Stronger magnetic fields shift the peak temperature without changing the peak value. The magnetocaloric potential increases with magnetic field strength, at higher temperatures, where thermal agitation dominates.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"876 ","pages":"Article 142173"},"PeriodicalIF":2.8,"publicationDate":"2025-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144146812","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}
引用次数: 0
Lowest-energy growth of borophene on Al(111) surface 硼罗芬在Al（111）表面的最低能生长
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-05-20 DOI: 10.1016/j.cplett.2025.142166
Liying Hou , Liheng Chen , Yang Song , Jinghua Guo , Gang Chen
{"title":"Lowest-energy growth of borophene on Al(111) surface","authors":"Liying Hou ,&nbsp;Liheng Chen ,&nbsp;Yang Song ,&nbsp;Jinghua Guo ,&nbsp;Gang Chen","doi":"10.1016/j.cplett.2025.142166","DOIUrl":"10.1016/j.cplett.2025.142166","url":null,"abstract":"<div><div>Using first-principles calculations, we have studied the structural growth of boron clusters on pristine Al(111) and the adsorption of boron on a honeycomb structure supported on Al(111), leading to a new borophene phase. B<sub><em>n</em></sub> (<em>n</em> = 7, 10, 14, 33, 43, and 65) are found to be magic clusters grown on Al(111). The boron sheet supported on Al(111) helps anchor Au<sub>4</sub> magic cluster, which can activate Langmuir-Hinshelwood and Eley-Rideal oxidation processes for CO oxidization with ∼0.46 eV barrier. Surprisingly, in CO-rich condition, Au<sub>4</sub> can make CO molecules self-promoted to react with gas phase <sup>3</sup>Σ<sub>g</sub><sup>ˉ</sup> triplet O<sub>2</sub> with activation energy of 0.37 eV.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"873 ","pages":"Article 142166"},"PeriodicalIF":2.8,"publicationDate":"2025-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144116155","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}
引用次数: 0
Synergistic effects of Mg2+, Sn4+, and Cu2+ co-doping on the magnetic and dielectric properties of yttrium iron garnet ferrites Mg2+、Sn4+和Cu2+共掺杂对钇铁石榴石铁氧体磁性和介电性能的协同效应
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-05-20 DOI: 10.1016/j.cplett.2025.142175
Ziyu Zhou , Xu Chen , Renhao Li , Xinrong Ren , Ruyun Ding , Jia Gu , Shuai Chen , Xuetiao Ma , Yanhui Wu , Hui Zheng
{"title":"Synergistic effects of Mg2+, Sn4+, and Cu2+ co-doping on the magnetic and dielectric properties of yttrium iron garnet ferrites","authors":"Ziyu Zhou ,&nbsp;Xu Chen ,&nbsp;Renhao Li ,&nbsp;Xinrong Ren ,&nbsp;Ruyun Ding ,&nbsp;Jia Gu ,&nbsp;Shuai Chen ,&nbsp;Xuetiao Ma ,&nbsp;Yanhui Wu ,&nbsp;Hui Zheng","doi":"10.1016/j.cplett.2025.142175","DOIUrl":"10.1016/j.cplett.2025.142175","url":null,"abstract":"<div><div>In this research, YIG ferrite co-doped with Mg<sup>2+</sup>, Sn<sup>4+</sup>, and Cu<sup>2+</sup>, represented by Y<sub>3</sub>Fe<sub>4.8-<em>x</em></sub>Mg<sub><em>x</em></sub>Cu<sub>0.1</sub>Sn<sub>0.1</sub>O<sub>12</sub>, was synthesized. Structural characterization showed effective incorporation of dopants into the YIG lattice, and occupying the octahedral a-sites, replacing Fe<sup>3+</sup> ions, and expanding the lattice. Magnetic properties varied with Mg<sup>2+</sup> levels: saturation magnetization peaked at 33.42 emu/g (x = 0.20), and the ferromagnetic resonance linewidth was minimized at 30 Oe (x = 0.15). Permeability peaked at x = 0.15. Dielectric constant increased with Mg<sup>2+</sup> concentration, while dielectric loss remained low. This study provides a strategy for high-performance YIG ferrites for miniaturization and integration.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"873 ","pages":"Article 142175"},"PeriodicalIF":2.8,"publicationDate":"2025-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144116154","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}
引用次数: 0
Theoretical analysis of structural, optoelectronic and transport features of Tl2Re(Cl/Br)6 double perovskites for energy harvesting applications 用于能量收集的Tl2Re(Cl/Br)6双钙钛矿结构、光电和输运特性的理论分析
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-05-20 DOI: 10.1016/j.cplett.2025.142169
Ghulam M. Mustafa , Bisma Younas , M. Ammar Yasir , N.A. Noor , Sohail Mumtaz , Ihab Mohamed Moussa , Hosam O. Elansary
{"title":"Theoretical analysis of structural, optoelectronic and transport features of Tl2Re(Cl/Br)6 double perovskites for energy harvesting applications","authors":"Ghulam M. Mustafa ,&nbsp;Bisma Younas ,&nbsp;M. Ammar Yasir ,&nbsp;N.A. Noor ,&nbsp;Sohail Mumtaz ,&nbsp;Ihab Mohamed Moussa ,&nbsp;Hosam O. Elansary","doi":"10.1016/j.cplett.2025.142169","DOIUrl":"10.1016/j.cplett.2025.142169","url":null,"abstract":"<div><div>Spintronics is a developing technology capable of miniaturizing electronic devices with enhanced operational speeds. Here we have explored the Tl<sub>2</sub>Re(Cl/Br)<sub>6</sub> double perovskites using the WIEN2k code. These calculations unveil formation energies of −1.74 and − 1.49 eV, establishing the thermodynamic stability of these compounds. A study of band structure and DOS shows distinctive semiconducting ferromagnetic character, elucidated through considerations of exchange energies and constants. The figure of merit at room temperature is noted as 0.66 and 0.69 for Tl<sub>2</sub>ReCl<sub>6</sub> and Tl<sub>2</sub>ReBr<sub>6,</sub> underscoring the capacity of investigated compositions for efficiently converting the wasted heat into electricity.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"874 ","pages":"Article 142169"},"PeriodicalIF":2.8,"publicationDate":"2025-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144124875","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}
引用次数: 0
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