Chemphyschem最新文献

Fluorescence Lifetime Imaging Microscopy Analysis of Isolated Melanosomes. 分离黑素体的荧光寿命成像显微镜分析。

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-06-10 DOI: 10.1002/cphc.202500034

Mykyta Kizilov, Sujeong Jung, Vsevolod Cheburkanov, Vladislav V Yakovlev

引用次数: 0

Understanding the CO2 Activation and Hydrogenation Mechanism on MXene under Electrochemical Conditions. 电化学条件下MXene的CO2活化加氢机理研究。

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-06-05 DOI: 10.1002/cphc.202500101

Yue Xu, Dongyue Gao, Ying Li, Zhe Liu, Yadong Yu, Yi Fang, Yang Huang, Chengchun Tang, Zhonglu Guo

{"title":"Understanding the CO2 Activation and Hydrogenation Mechanism on MXene under Electrochemical Conditions.","authors":"Yue Xu, Dongyue Gao, Ying Li, Zhe Liu, Yadong Yu, Yi Fang, Yang Huang, Chengchun Tang, Zhonglu Guo","doi":"10.1002/cphc.202500101","DOIUrl":"https://doi.org/10.1002/cphc.202500101","url":null,"abstract":"MXenes are attracting growing interest as promising catalysts for CO2 reduction reactions. However, the specific activation and reduction mechanism of CO2 on MXenes under realistic electrochemical conditions remains unclear. In this study, we utilize ab initio molecular dynamics simulations to unravel the kinetic processes of underlying CO2 activation and hydrogenation under aqueous conditions with Mo2C MXene as a prototype. Our findings reveal that the presence of water molecules significantly enhances the charge transfer of CO2, facilitating its activation on MXene. Notably, we highlight an insight that the initial hydrogenation of *CO2 on MXene prefers to occur on oxygen rather than carbon, favoring the formation of *HOCO over *OCHO. We proposed that the introduction of alkali metal cations including Li+, Na+, and Cs+ can stabilize the adsorption of CO2 and reaction intermediates on MXene via altering the interfacial water structure and hydrogen bonding network, and thus effectively inhibiting the competitive hydrogen evolution reaction (HER). Further dynamic vibrational spectra simulations shed light on the interaction between alkaline metal cations and adsorbed CO2 molecules, which will provide a theoretical basis for the in-situ detection of reactants. Our work provides a deeper insight into the dynamic solid-liquid interface at the atomic level.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202500101"},"PeriodicalIF":2.3,"publicationDate":"2025-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144233340","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

Cover Feature: All-Atom Quantum Mechanical Methodologies for One- and Two-Photon Absorption of Realistic Systems (ChemPhysChem 11/2025) 封面专题：现实系统单光子和双光子吸收的全原子量子力学方法（chemphyscheme 11/2025）

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-06-03 DOI: 10.1002/cphc.202581102

Sarah Löffelsender, Marilù G. Maraldi, Marc de Wergifosse

引用次数: 0

Front Cover: Structure and Optical Properties of Alkali-Metal Ion (Li+, Na+, K+, Rb+, and Cs+) Endohedral Cyclo[18]carbon (ChemPhysChem 11/2025) 封面：碱金属离子（Li+, Na+, K+， Rb+和Cs+）内嵌环[18]碳的结构和光学性质（chemphysichem 11/2025）

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-06-03 DOI: 10.1002/cphc.202581101

Yang Xiao, Xia Wang, Xiufen Yan, Zeyu Liu, Mengdi Zhao, Tian Lu

引用次数: 0

Planar Tetracoordinate Fluorine in Binary Clusters. 双星团簇中的平面四配位氟。

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-06-02 DOI: 10.1002/cphc.202500154

Kangkan Sarmah, Li-Xia Bai, Jin-Chang Guo, Ankur Kanti Guha

引用次数: 0

Doping of Silver Atom Enhances the Fluorescence Intensity in Glutathione Functionalized Gold Nanoclusters. 银原子的掺杂增强了谷胱甘肽功能化金纳米团簇的荧光强度。

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-06-02 DOI: 10.1002/cphc.202500289

Shagun Sharma, Richa Garg, Kush Kaushik, Chayan Kanti Nandi

引用次数: 0

Molecular Dynamics Investigations of the Melt-Quenched Phase of Mg-Doped Li-Rich Anti-Perovskite. 掺镁富锂反钙钛矿熔融淬火相的分子动力学研究。

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-05-29 DOI: 10.1002/cphc.202401156

Sunil Kumar Moharana, Padma Kumar Padmanabhan

引用次数: 0

Local Structure and Dynamics in Solvent-Free Molten Salt Ca2+-Electrolytes. 无溶剂熔盐Ca2+电解质的局部结构和动力学。

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-05-28 DOI: 10.1002/cphc.202500090

Carolina Cruz, Patrik Johansson

引用次数: 0

Photodetachment Dynamics and Structural Flexibility of Undercoordinated Iridium Halides IrCl_n ^- (n = 3-5): An Experimental and Theoretical Investigation. 欠配位卤化铱IrCln- (n = 3-5)的光脱离动力学和结构柔韧性：实验和理论研究。

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-05-26 DOI: 10.1002/cphc.202500170

Peng Tang, Jian Zhang, Xueying Li, Fan Yang, Zhubin Hu, Haitao Sun, Xue-Bin Wang, Zhenrong Sun, Yan Yang

{"title":"Photodetachment Dynamics and Structural Flexibility of Undercoordinated Iridium Halides IrCln - (n = 3-5): An Experimental and Theoretical Investigation.","authors":"Peng Tang, Jian Zhang, Xueying Li, Fan Yang, Zhubin Hu, Haitao Sun, Xue-Bin Wang, Zhenrong Sun, Yan Yang","doi":"10.1002/cphc.202500170","DOIUrl":"10.1002/cphc.202500170","url":null,"abstract":"Three undercoordinated iridium chloride anions, IrCln - (n = 3-5), and their neutral counterparts were investigated by cryogenic anion photoelectron spectroscopy and theoretical calculations. Photodetachment of IrCln - leads to the formation of the corresponding neutral complex, i.e., a triplet ground state for n = 3, a quartet for n = 4, and close-lying singlet and triplet for n = 5. The vertical detachment energies are determined to be 3.89, 4.98, and 5.14 eV for n = 3, 4, and 5, respectively, revealing superhalogen anion properties with increasing electron detachment energies as chloride ligands added. The IrCl3 - spectrum features an extremely broad, lowest electron binding energy band, attributed to resonant autodetachment with prominent non-Franck-Condon profiles. In IrCl5 -, detachment prompts a d-orbital rearrangement that drives a structural transformation from a twisted square-based pyramidal to a trigonal-bipyramidal geometry in the singlet state. These findings provide insights into the electronic and structural adaptability of iridium halides, advancing our understanding of ligand exchange reactions and dissociative stability in transition metal complexes.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e2500170"},"PeriodicalIF":2.3,"publicationDate":"2025-05-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144141487","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

Molecular Hydrogen as a Proton Donor in H-H⋅⋅⋅F Hydrogen Bonds - BF4-⋅⋅⋅(H2)n Clusters. H-H⋅⋅F氢键- BF4-⋅⋅(H2)n簇中氢分子作为质子供体的研究

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-05-26 DOI: 10.1002/cphc.202500243

Slawomir Janusz Grabowski

引用次数: 0