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Theoretical investigation on diatomic copper catalysts coordinated with nitrogen, boron, and sulfur for electrocatalytic CO₂ reduction 氮、硼、硫配位双原子铜催化剂电催化CO₂还原的理论研究
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-05-05 DOI: 10.1016/j.cplett.2025.142149
Hui Li , Chenyu Li , Xindi Cao , Jiali Liu , Jing Zhang , Zhiqiang Xing , Junfeng Zhao , Yang Wu
{"title":"Theoretical investigation on diatomic copper catalysts coordinated with nitrogen, boron, and sulfur for electrocatalytic CO₂ reduction","authors":"Hui Li ,&nbsp;Chenyu Li ,&nbsp;Xindi Cao ,&nbsp;Jiali Liu ,&nbsp;Jing Zhang ,&nbsp;Zhiqiang Xing ,&nbsp;Junfeng Zhao ,&nbsp;Yang Wu","doi":"10.1016/j.cplett.2025.142149","DOIUrl":"10.1016/j.cplett.2025.142149","url":null,"abstract":"<div><div>Due to their more complicated and adaptable atomic structure than single atom catalysts, diatomic catalysts are considered as promising catalysts for CO<sub>2</sub> reduction reactions (CO<sub>2</sub>RR). In this paper, we investigate the performance of dual Cu atom catalysts coordinated with N, B and S for CO₂RR. We have performed a comprehensive analysis of 45 catalyst configurations, Cu₂-N<sub>x</sub>M<sub>y</sub>-Z (M = B or S), focusing on their structural stability, thermodynamic stability, and electrochemical performance. Our results show that the catalysts exhibit excellent stability and selectivity for CO₂RR, with specific configurations showing low limiting potentials for the production HCOOH, CO, CH₃OH and CH₄. In particular, the HCOOH shows an apparent product activity with a low limiting potential. The electronic structures and adsorption properties resulting from the coordination of B and S showed an increaseing electron density around metal atoms, facilitating the adsorption of key intermediates. This study provides insight into the design of efficient catalysts for CO₂RR, thereby advancing sustainable chemical production and environmental remediation.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"872 ","pages":"Article 142149"},"PeriodicalIF":2.8,"publicationDate":"2025-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143937261","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
Evaluating the protein–protein binding via the fast pulling of ligand scheme 快速拉配体方案评价蛋白质-蛋白质结合
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-05-03 DOI: 10.1016/j.cplett.2025.142136
Hoang Anh Nguyen , Van V. Vu , Vi-Khanh Truong , Lam Huynh , Geoge Binh Lenon , Son Tung Ngo
{"title":"Evaluating the protein–protein binding via the fast pulling of ligand scheme","authors":"Hoang Anh Nguyen ,&nbsp;Van V. Vu ,&nbsp;Vi-Khanh Truong ,&nbsp;Lam Huynh ,&nbsp;Geoge Binh Lenon ,&nbsp;Son Tung Ngo","doi":"10.1016/j.cplett.2025.142136","DOIUrl":"10.1016/j.cplett.2025.142136","url":null,"abstract":"<div><div>The fast pulling of ligand scheme, often uses to calculate the relative ligand-protein binding affinity using a small computing resource, was applied to evaluate the protein-binding affinity. In particular, the approach was demonstrated that possibility is an effective scheme to rank the protein-binding affinity, in which the binding free energy over the formula of <span><math><mo>∆</mo><msub><mi>G</mi><mi>FPL</mi></msub><mo>=</mo><mo>−</mo><mn>0.0297</mn><mo>×</mo><mfenced><mi>W</mi></mfenced><mo>−</mo><mn>4.1827</mn></math></span> kcal mol<sup>−1</sup>. The deviation is quite small since the computed error is only of <span><math><mi>δW</mi><mo>=</mo><mn>7</mn></math></span>%, which is correspondent to 0.73 kcal mol<sup>−1</sup> of the various in <span><math><mo>∆</mo><msub><mi>G</mi><mi>exp</mi></msub></math></span>. Overall, the outcomes could contribute to the development of the treatment therapy related to protein–protein binding systems.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"871 ","pages":"Article 142136"},"PeriodicalIF":2.8,"publicationDate":"2025-05-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143911848","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
Chemisorption and physisorption of an H atom on a graphenic surface: Interaction potential and sticking probabilities 石墨表面上氢原子的化学吸附和物理吸附：相互作用势和粘着概率
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-05-03 DOI: 10.1016/j.cplett.2025.142104
Mukul Dhiman , Sabine Morisset
{"title":"Chemisorption and physisorption of an H atom on a graphenic surface: Interaction potential and sticking probabilities","authors":"Mukul Dhiman ,&nbsp;Sabine Morisset","doi":"10.1016/j.cplett.2025.142104","DOIUrl":"10.1016/j.cplett.2025.142104","url":null,"abstract":"<div><div>A complete study on the sticking of a hydrogen atom on the graphene surface has been performed, including energy dissipation in the surface via phonons. The sticking probabilities of H atom in physisorption and chemisorption wells are calculated for the first time in single dynamics calculation. A mixed classical-quantum dynamics method is used. These calculations are parametrized using a Van der Waals functional to obtain potential and phonon modes. In the astrophysical context, our results show that at a grain temperature of 10 K and small initial energy of the H atom, is predominately physisorbed in the v<span><math><mo>=</mo></math></span>1 vibrational state.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"871 ","pages":"Article 142104"},"PeriodicalIF":2.8,"publicationDate":"2025-05-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143923650","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
Spectroscopic properties and anharmonic force field of furan (C4H4O) and methylfuran (C5H6O): A DFT study 呋喃（c4h40）和甲基呋喃（c5h60）的光谱性质和非调和力场：DFT研究
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-05-02 DOI: 10.1016/j.cplett.2025.142121
Jinhua Rao , Yuanju Li , Yanliang Zhao , Chuanlu Yang , Xiaoguang Ma , Meishan Wang
{"title":"Spectroscopic properties and anharmonic force field of furan (C4H4O) and methylfuran (C5H6O): A DFT study","authors":"Jinhua Rao ,&nbsp;Yuanju Li ,&nbsp;Yanliang Zhao ,&nbsp;Chuanlu Yang ,&nbsp;Xiaoguang Ma ,&nbsp;Meishan Wang","doi":"10.1016/j.cplett.2025.142121","DOIUrl":"10.1016/j.cplett.2025.142121","url":null,"abstract":"<div><div>Furan demonstrates high calorific values and is of great significance in combustion and atmospheric chemistry. This study establishes a benchmark database for spectroscopic constants and anharmonic force fields of furan and methylfurans by integrating vibrational second-order perturbation theory (VPT2) with density functional theory (DFT). Benchmarking analysis reveals the B3LYP/cc-pVQZ level delivers spectroscopic predictions exhibiting small deviation from experimental datasets, and key parameters including rotational constants (A<sub>0</sub>/B<sub>0</sub>/C<sub>0</sub> within 0.3 %), fundamental frequencies (ν<sub>i</sub> within 3 %), etc. This level provides anharmonic IR spectra and enables predictions of anharmonic constants, cubic/quartic force parameters, establishing critical references for guiding high-resolution rovibrational spectroscopy of furan derivatives.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"871 ","pages":"Article 142121"},"PeriodicalIF":2.8,"publicationDate":"2025-05-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143901909","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
Ultrafast ring-opening dynamics of 1,2-dithiane following ultraviolet absorption 紫外吸收后1,2-二硫烷的超快开环动力学
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-04-30 DOI: 10.1016/j.cplett.2025.142095
Patrick A. Robertson , James Merrick , David Heathcote , Matthew S. Robinson , Alexander Butler , Yasmine Biddick , J.F. Pedro Nunes , Conor Rankine , Zhihao Liu , Samuel F. Arrowsmith , James O.F. Thompson , M. Nrisimha Murty , Richard Chapman , Emma Springate , Edward A. Anderson , Adam Kirrander , Claire Vallance
{"title":"Ultrafast ring-opening dynamics of 1,2-dithiane following ultraviolet absorption","authors":"Patrick A. Robertson ,&nbsp;James Merrick ,&nbsp;David Heathcote ,&nbsp;Matthew S. Robinson ,&nbsp;Alexander Butler ,&nbsp;Yasmine Biddick ,&nbsp;J.F. Pedro Nunes ,&nbsp;Conor Rankine ,&nbsp;Zhihao Liu ,&nbsp;Samuel F. Arrowsmith ,&nbsp;James O.F. Thompson ,&nbsp;M. Nrisimha Murty ,&nbsp;Richard Chapman ,&nbsp;Emma Springate ,&nbsp;Edward A. Anderson ,&nbsp;Adam Kirrander ,&nbsp;Claire Vallance","doi":"10.1016/j.cplett.2025.142095","DOIUrl":"10.1016/j.cplett.2025.142095","url":null,"abstract":"<div><div>We report results from a recent laser pump–probe study into the ultrafast ring-opening dynamics of 1,2-dithiane. Following absorption of a 290 nm photon, the nuclear dynamics were probed as a function of pump–probe delay on the femtosecond timescale by strong-field ionisation with an 800 nm probe pulse, resulting in production of a range of atomic and molecular fragment ions. The time-dependent yields of atomic fragment ions reveal evidence of coherent nuclear wavepacket dynamics corresponding to the previously proposed ‘Newton’s cradle’ motion of 1,2-dithiane, in which repeated ring opening, structural inversion, and ring closing occurs on a timescale of <span><math><mo>∼</mo></math></span>400-500 fs. Based on surface-hopping trajectory simulations of the non-adiabatic dynamics, we are able to rationalise the observed time-dependent ion yields in terms of a geometry-dependent variation in ionisation energy for the photoexcited 1,2-dithiane molecule.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"871 ","pages":"Article 142095"},"PeriodicalIF":2.8,"publicationDate":"2025-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143906683","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
Fast, continuous, and scalable synthesis of Pt/Cu nanoclusters 快速、连续和可扩展的Pt/Cu纳米簇的合成
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-04-30 DOI: 10.1016/j.cplett.2025.142134
Jingyu Shi, Qingshuo Zhang, Atia Khalid, Xian Cui, Jinquan Wei
{"title":"Fast, continuous, and scalable synthesis of Pt/Cu nanoclusters","authors":"Jingyu Shi,&nbsp;Qingshuo Zhang,&nbsp;Atia Khalid,&nbsp;Xian Cui,&nbsp;Jinquan Wei","doi":"10.1016/j.cplett.2025.142134","DOIUrl":"10.1016/j.cplett.2025.142134","url":null,"abstract":"<div><div>It is still a challenge to fabricate metal nanoclusters (NCs) on a large scale. Here, we report a novel method to fabricate Pt/Cu NCs with a size of 1.6 ± 0.4 nm in a high yield of 1.2 g/h by using a continuous reaction in a static mixer. Cu ions accelerate the reduction of Pt significantly. The reduction time is significantly reduced from 30 min to 5 s stimulated by Cu ions. It is possible to continuously fabricate Pt/Cu NCs at a high flow rate due to fast reaction, and easy to obtain 1 L Pt/Cu NCs in 3 min' reaction.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"872 ","pages":"Article 142134"},"PeriodicalIF":2.8,"publicationDate":"2025-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143929630","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
Mechanism of OH-initiated oxidation of β-diketone at the acidic droplet interface 酸性液滴界面羟基引发β-二酮氧化机理研究
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-04-30 DOI: 10.1016/j.cplett.2025.142135
Yantong Chen , Weiyong Luo , Yongpeng Ji , Qiuju Shi , Jiawei Kuang , Yuemeng Ji
{"title":"Mechanism of OH-initiated oxidation of β-diketone at the acidic droplet interface","authors":"Yantong Chen ,&nbsp;Weiyong Luo ,&nbsp;Yongpeng Ji ,&nbsp;Qiuju Shi ,&nbsp;Jiawei Kuang ,&nbsp;Yuemeng Ji","doi":"10.1016/j.cplett.2025.142135","DOIUrl":"10.1016/j.cplett.2025.142135","url":null,"abstract":"<div><div>Acetylacetone (AcAc) is a typical class of <em>β</em>-diketones, and its atmospheric photooxidation profoundly impact SOA formation. Hence, we performed molecular dynamics simulations to investigate the oxidation of AcAc at the acidic droplet interface. OH-addition to <em>enol-</em>AcAc is favorable to form OH adducts, and for <em>keto-</em>AcAc, H-abstraction pathway is more important to produce alkyl radicals. Subsequent reactions of these intermediates occur via oxidation by O<sub>2</sub>/NO, isomerization, and decomposition to yield methylglyoxal and acetic acid, which are important SOA precursors. Our results provide an insight into the interfacial chemistry of <em>β</em>-diketones and their influence on the atmospheric environment.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"872 ","pages":"Article 142135"},"PeriodicalIF":2.8,"publicationDate":"2025-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143948562","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
Corrigendum to “Synthesis of exfoliate bentonite/cellulose nanocomposite as a delivery system for Oxaliplatin drug with enhanced loading and release properties; cytotoxicity and pharmacokinetic studies” [Chemical Physics Letters 755 (2020) 137818] “作为奥沙利铂药物递送系统的脱叶膨润土/纤维素纳米复合材料的合成，具有增强的负载和释放特性；细胞毒性和药代动力学研究”[化学物理快报755 (2020)137818]
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-04-27 DOI: 10.1016/j.cplett.2025.142102
Mostafa R. Abukhadra , Aya S. Mohamed , Ahmed M. El-Sherbeeny , Ahmed Nadeem , Sheikh F. Ahmad
{"title":"Corrigendum to “Synthesis of exfoliate bentonite/cellulose nanocomposite as a delivery system for Oxaliplatin drug with enhanced loading and release properties; cytotoxicity and pharmacokinetic studies” [Chemical Physics Letters 755 (2020) 137818]","authors":"Mostafa R. Abukhadra ,&nbsp;Aya S. Mohamed ,&nbsp;Ahmed M. El-Sherbeeny ,&nbsp;Ahmed Nadeem ,&nbsp;Sheikh F. Ahmad","doi":"10.1016/j.cplett.2025.142102","DOIUrl":"10.1016/j.cplett.2025.142102","url":null,"abstract":"","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"871 ","pages":"Article 142102"},"PeriodicalIF":2.8,"publicationDate":"2025-04-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143878768","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
Field-free molecular orientation steered by the intense resonant slowly-turned-on and rapidly-turned-off two-color laser pulses 由强共振缓慢开启和快速关闭的双色激光脉冲控制的无场分子取向
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-04-27 DOI: 10.1016/j.cplett.2025.142103
Zhi-Xin Yang , Su-Hua Jing , Bin-Bin Wang , Xiao-Yun Zhou , Yong-Chang Han
{"title":"Field-free molecular orientation steered by the intense resonant slowly-turned-on and rapidly-turned-off two-color laser pulses","authors":"Zhi-Xin Yang ,&nbsp;Su-Hua Jing ,&nbsp;Bin-Bin Wang ,&nbsp;Xiao-Yun Zhou ,&nbsp;Yong-Chang Han","doi":"10.1016/j.cplett.2025.142103","DOIUrl":"10.1016/j.cplett.2025.142103","url":null,"abstract":"<div><div>The (field-free) molecular orientation steered by the intense resonant slowly-turned-on and rapidly-turned-off (STRT) two-color laser pulses is investigated by solving the exact time-dependent Schrödinger equation. It is found that an efficient molecular orientation, which cannot be directly described by the rigid-rotor approximation because of non-negligible vibrational excitations, can be steered via the resonance-enhanced hyper-Raman transitions. The rapidly turned off plays an important role in obtaining such an efficient molecular orientation. In addition, the variation of the maximal degree of the molecular orientation versus the laser parameters of the two-color laser pulses is also studied.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"871 ","pages":"Article 142103"},"PeriodicalIF":2.8,"publicationDate":"2025-04-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143888251","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
On the structures, electronic properties, and hydrogen dissociation of the noble-metal-free molybdenum carbide clusters 无贵金属碳化钼团簇的结构、电子性质和氢解离
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-04-26 DOI: 10.1016/j.cplett.2025.142131
Yao Zhang, Jia Liu, Ao-Hua Wang, Shi-Bo Cheng
{"title":"On the structures, electronic properties, and hydrogen dissociation of the noble-metal-free molybdenum carbide clusters","authors":"Yao Zhang,&nbsp;Jia Liu,&nbsp;Ao-Hua Wang,&nbsp;Shi-Bo Cheng","doi":"10.1016/j.cplett.2025.142131","DOIUrl":"10.1016/j.cplett.2025.142131","url":null,"abstract":"<div><div>Seeking efficient non-noble metal cluster catalysts is of significant importance. Herein, we theoretically report a systematic investigation into the geometry and electronic properties of the (MoC)<sub>n</sub> clusters (<em>n</em> = 1–4). The symmetric (MoC)<sub>4</sub> cluster exhibits high electron-donating capacity and spin crossover during H<sub>2</sub> dissociation, mirroring Pd<sub>4</sub>'s pathway and positioning it as a cost-effective Pd<sub>4</sub> alternative. Furthermore, the cubic-honeycomb (MoC)<sub>4</sub> cluster solid was observed to exhibit high thermal stability up to 800 K and metallic characteristics dominated by Mo-4d orbitals. This study provides new insights in designing noble-metal-free cluster catalysts for sustainable H<sub>2</sub> activation and nanoscale applications.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"871 ","pages":"Article 142131"},"PeriodicalIF":2.8,"publicationDate":"2025-04-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143891823","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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