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Lithium-mediated nitrogen reduction on two-dimensional MN4-contained periodical macrocyclic structures: A DFT study 含mn4的二维周期大环结构上锂介导的氮还原：DFT研究
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-05-28 DOI: 10.1016/j.cplett.2025.142189
Xin Tong , Yanjun Chen , Liujiang Zhou , Huilong Dong
{"title":"Lithium-mediated nitrogen reduction on two-dimensional MN4-contained periodical macrocyclic structures: A DFT study","authors":"Xin Tong ,&nbsp;Yanjun Chen ,&nbsp;Liujiang Zhou ,&nbsp;Huilong Dong","doi":"10.1016/j.cplett.2025.142189","DOIUrl":"10.1016/j.cplett.2025.142189","url":null,"abstract":"<div><div>In this work, the two-dimensional MN4-contained periodical macrocyclic structures, namely, metal-embedded poly-porphyrins (MPPor) and poly-nitrided phthalocyanines (MPNPc), were computationally proposed as cathode catalysts for the lithium-mediated nitrogen reduction (Li-NR). The combined screening on N<sub>2</sub> adsorption and free energy profiles during Li-NR catalysis demonstrated that ScPNPc and FePPor are the suitable candidates. Particularly, the ScPNPc exhibits the lowest discharge overpotential (0.22 V) and the narrowest overall overpotential (0.50 V) along the side-on pathway. Moreover, the screened ScPNPc and FePPor show enhanced catalytic activity than the as-reported MPPcs, ascribing to the modulation effect from the outer coordination environment on the single-atom center.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"877 ","pages":"Article 142189"},"PeriodicalIF":2.8,"publicationDate":"2025-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144169211","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
Thermal rate constants and product distribution for the reaction of 3-penten-2-one with hydrogen atom 3-戊烯-2- 1与氢原子反应的热速率常数和产物分布
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-05-27 DOI: 10.1016/j.cplett.2025.142145
Maiara Oliveira Passos, Tiago Vinicius Alves
{"title":"Thermal rate constants and product distribution for the reaction of 3-penten-2-one with hydrogen atom","authors":"Maiara Oliveira Passos,&nbsp;Tiago Vinicius Alves","doi":"10.1016/j.cplett.2025.142145","DOIUrl":"10.1016/j.cplett.2025.142145","url":null,"abstract":"<div><div>This work presents, for the first time, the accurate thermal rate constants for the hydrogen abstraction reaction of 3-penten-2-one by hydrogen radicals. The effects of the various structures of the reactants and transition states were corrected using a multistructural rovibrational partition function based on a coupled torsional potential model (MS-T). Based on the results obtained by multipath canonical variational theory with small-curvature tunneling (MP-CVT/SCT), we observed that marjority products are formed from hydrogen abstraction at the <span><math><mi>γ</mi></math></span> and <span><math><msup><mrow><mi>α</mi></mrow><mrow><mo>′</mo></mrow></msup></math></span> positions. In comparison to single-structure and multistructural approximations, we observed that product distributions are influenced by recrossing, tunneling, multiple structures, and torsional anharmonicity effects.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"877 ","pages":"Article 142145"},"PeriodicalIF":2.8,"publicationDate":"2025-05-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144169203","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
First-principles study on pressure-dependent enhanced electronic and optical response in Zn0.50Cd0.50S alloy Zn0.50Cd0.50S合金压力依赖性增强电子光学响应的第一性原理研究
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-05-27 DOI: 10.1016/j.cplett.2025.142197
Muhammad Aamir Iqbal , Kareem Morsy
{"title":"First-principles study on pressure-dependent enhanced electronic and optical response in Zn0.50Cd0.50S alloy","authors":"Muhammad Aamir Iqbal ,&nbsp;Kareem Morsy","doi":"10.1016/j.cplett.2025.142197","DOIUrl":"10.1016/j.cplett.2025.142197","url":null,"abstract":"<div><div>This research employs density functional theory to investigate the electronic and optical characteristics of the Zn<sub>0.50</sub>Cd<sub>0.50</sub>S alloy under pressures ranging from 0 to 40 GPa. The results demonstrate a significant pressure-induced increase in the alloy's bandgap energy, which increases from 2.97 eV to 3.63 eV within the mBJ potential framework. This increment can be attributed to pressure-induced modifications in the electronic structure. The alloy exhibits a high absorption coefficient value of 215.02 × 10<sup>4</sup> cm<sup>−1</sup> at 40 GPa spanning the visible to ultraviolet spectral range, along with high static refractive index and dielectric constant. Here, we present a comprehensive evaluation of optical features, such as the extinction coefficient, conductivity, reflection, and refractive index, which underscores the alloy's potential for use in optoelectronic and photovoltaic technologies. These results emphasize the material's promise for advanced technological applications.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"877 ","pages":"Article 142197"},"PeriodicalIF":2.8,"publicationDate":"2025-05-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144169210","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 insights into the peroxidase-like activity of N-doped, B-doped and B/N-Codoped graphene n掺杂，B掺杂和B/ n共掺杂石墨烯过氧化物酶活性的理论见解
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-05-26 DOI: 10.1016/j.cplett.2025.142193
Dan Li, Junyu Fu, Shuanghong Guo, Jingru Cao, Zizhong Liu, Ruisheng Zhao
{"title":"Theoretical insights into the peroxidase-like activity of N-doped, B-doped and B/N-Codoped graphene","authors":"Dan Li,&nbsp;Junyu Fu,&nbsp;Shuanghong Guo,&nbsp;Jingru Cao,&nbsp;Zizhong Liu,&nbsp;Ruisheng Zhao","doi":"10.1016/j.cplett.2025.142193","DOIUrl":"10.1016/j.cplett.2025.142193","url":null,"abstract":"<div><div>Peroxidase-like catalytic activity of pristine and doped graphene were thoroughly investigated with density functional theory methods and the oxidation of 3,3,5,5-tetramethybenzidine as the model reaction. Oxidation of pristine or doped graphene was exposed to be the key step, and the barriers of oxidation of pristine are obviously higher than that of N-doped graphene as well as B-doped and B/N-codoped graphene, consisting of the fact that pristine exhibits no peroxidase-like catalytic activity, while N-doped graphene possesses great activity. Moreover, the calculated results imply that B-doped graphene may possess higher peroxidase-like catalytic activity than N-doped one.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"876 ","pages":"Article 142193"},"PeriodicalIF":2.8,"publicationDate":"2025-05-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144146814","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
Study on the compatibility mechanism of epoxy asphalt based on molecular dynamics simulations 基于分子动力学模拟的环氧沥青相容性机理研究
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-05-26 DOI: 10.1016/j.cplett.2025.142194
Peifeng Cheng, Zexin Fan, Xiule Chen, Qichao Gao, Yiming Li
{"title":"Study on the compatibility mechanism of epoxy asphalt based on molecular dynamics simulations","authors":"Peifeng Cheng,&nbsp;Zexin Fan,&nbsp;Xiule Chen,&nbsp;Qichao Gao,&nbsp;Yiming Li","doi":"10.1016/j.cplett.2025.142194","DOIUrl":"10.1016/j.cplett.2025.142194","url":null,"abstract":"<div><div>Epoxy resin enhances the mechanical properties and durability of asphalt but suffers from poor compatibility. In this study, a four-component asphalt model was constructed using Materials Studio, and compatibility with epoxy resin was evaluated based on solubility parameters, interaction energy, diffusion coefficient, and free volume fraction. Molecular dynamics simulations indicated optimal compatibility at 40 wt% epoxy content and 160 °C. Asphaltene and resin fractions exhibited stronger interactions with epoxy resin. Segregation and fluorescence microscopy results aligned with the simulations. This study provides theoretical support for optimizing epoxy asphalt formulation and storage stability.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"876 ","pages":"Article 142194"},"PeriodicalIF":2.8,"publicationDate":"2025-05-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144168140","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
The study on the construction of S-scheme g-C3N4/MIL-101 heterojunctions through interface and built-in electric field modulation and their photocatalytic degradation performance of tetracycline 通过界面和内置电场调制构建S-scheme g-C3N4/MIL-101异质结及其光催化降解四环素性能的研究
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-05-26 DOI: 10.1016/j.cplett.2025.142195
Shihui Zhang , Xu Zhang , Wanting Shi , Weiyan He , Caihong Li , Xiaojing Wang
{"title":"The study on the construction of S-scheme g-C3N4/MIL-101 heterojunctions through interface and built-in electric field modulation and their photocatalytic degradation performance of tetracycline","authors":"Shihui Zhang ,&nbsp;Xu Zhang ,&nbsp;Wanting Shi ,&nbsp;Weiyan He ,&nbsp;Caihong Li ,&nbsp;Xiaojing Wang","doi":"10.1016/j.cplett.2025.142195","DOIUrl":"10.1016/j.cplett.2025.142195","url":null,"abstract":"<div><div>Slow charge transfer and a weak built-in electric field (BIEF) at the heterojunction interface critically hinder the construction of efficient S-scheme heterojunctions. Secondary calcination and ultrasonic treatment of g-C<sub>3</sub>N<sub>4</sub> enhance interfacial contact with MIL-101, shortening carrier migration paths. P and Mn doping increases the Fermi-level difference between g-C<sub>3</sub>N<sub>4(C,S)</sub> and MIL-101, strengthening the BIEF to drive directional carrier migration. This facilitates the recombination of carriers with low-redox-potential at the heterojunction interface while spatially separating carriers with high-redox-potential, successfully constructing an S-scheme P-Mn-MCN<sub>(C,S)</sub> heterojunction. The optimized system delivers remarkable photocatalytic performance, achieving 98 % tetracycline hydrochloride degradation under visible light within 60 min.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"876 ","pages":"Article 142195"},"PeriodicalIF":2.8,"publicationDate":"2025-05-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144146813","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 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
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