Chemphyschem最新文献

Electrophoretic deposition of carbon-ionomer layers on proton conducting membranes. 质子传导膜上碳离子膜层的电泳沉积。

IF 2.3 3区化学

Chemphyschem Pub Date : 2024-11-06 DOI: 10.1002/cphc.202400767

Michael Bredol, Ivan Radev, Giulia Primavera, Thomas Lange, Adib Caidi, Volker Peinecke

引用次数: 0

Exploring Gas Evolution Oscillators: Mechanisms and Applications. 探索气体进化振荡器：机制与应用

IF 2.3 3区化学

Chemphyschem Pub Date : 2024-11-06 DOI: 10.1002/cphc.202400841

Marcello Budroni, Mauro Rustici, Federico Rossi

引用次数: 0

Meta-connected Oligo-Azobenzenes Outperform Their Para Counterparts. 元连接低聚偶氮苯的性能优于其准对等物。

IF 2.3 3区化学

Chemphyschem Pub Date : 2024-11-06 DOI: 10.1002/cphc.202400799

Nils Oberhof, Leon Kambiz Paschai Darian, Andreas Dreuw

引用次数: 0

Metal-Metal Bonding in Tri-Actinide Clusters: A DFT Study of [An3Cl6] z (z = 1-6) and [An3Cl6Cp3] z (z = -2- +3; An = Ac, Th, Pa, U, Np, Pu). 三锕系元素簇中的金属-金属键：An3Cl6] z（z = 1-6）和 [An3Cl6Cp3] z（z = -2- +3；An = Ac、Th、Pa、U、Np、Pu）的 DFT 研究。

IF 2.3 3区化学

Chemphyschem Pub Date : 2024-11-05 DOI: 10.1002/cphc.202400816

Josef Tomeček, Stephen T Liddle, Nikolas Kaltsoyannis

{"title":"Metal-Metal Bonding in Tri-Actinide Clusters: A DFT Study of [An3Cl6] z (z = 1-6) and [An3Cl6Cp3] z (z = -2- +3; An = Ac, Th, Pa, U, Np, Pu).","authors":"Josef Tomeček, Stephen T Liddle, Nikolas Kaltsoyannis","doi":"10.1002/cphc.202400816","DOIUrl":"https://doi.org/10.1002/cphc.202400816","url":null,"abstract":"The actinide-actinide bonding in tri-actinide clusters [An₃Cl₆]ᶻ (An = Ac-Pu, z = 1-6) and [An₃Cl₆Cp₃]ᶻ (z =-2-+3; Cp = (η5-C5H5)) is studied using density functional theory. We find 3-centre bonding similar to the tri-thorium cluster [{Th(η⁸-C₈H₈)(μ₃-Cl)₂}₃{K(THF)₂}₂]∞, as we previously reported (Nature 2021, 598, 72-75). The population of 3-centre molecular orbitals (3c-MOs) by zero, one or two electrons correlates with shortening of the An-An bond lengths, which also decrease with increasing actinide atomic number, consistent with the contraction of the actinide valence atomic orbitals. Mulliken analyses indicate that these 3c-MOs predominantly involve An 6d and 5f orbitals. Various methods evidence the presence of An-An bonding in most systems with populated 3c-MOs, including bond orders (Mayer and Wiberg), quantum theory of atoms in molecules metrics (ρ, ∇²ρ, -G/V, H, delocalization indices), electron localization function, and electron density assessments. Additionally, we explore the effect of Cp ligand substitution on uranium complexes, finding that bulkier Cp ligands can induce U-U bond distortions and result in slightly longer U-U bonds. Overall, this study advances our understanding of metal-metal bonding in tri-actinide clusters, highlighting its effects on geometric and electronic structures.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":null,"pages":null},"PeriodicalIF":2.3,"publicationDate":"2024-11-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142582303","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: Chlorine-Modified Soluble Melem-Based Graphitic Carbon Nitrite: Facile Synthesis, Catalytic Property and Ultrafast 2D IR Spectroscopic Characterization (ChemPhysChem 21/2024) 封面特点：氯改性可溶性梅姆基亚硝酸石墨碳：简易合成、催化特性和超快二维红外光谱表征（ChemPhysChem 21/2024）

IF 2.3 3区化学

Chemphyschem Pub Date : 2024-11-05 DOI: 10.1002/cphc.202482103

Yueting Zhao, Pengyun Yu, Jianping Wang

引用次数: 0

Revisiting the exposed surface characteristics on the stability and photoelectric properties of MAPbI3. 重新审视暴露表面特性对 MAPbI3 的稳定性和光电特性的影响。

IF 2.3 3区化学

Chemphyschem Pub Date : 2024-11-05 DOI: 10.1002/cphc.202400897

Bingdong Zhang, Ruiyang Shi, Hongke Ma, Kai Ma, Zhengyang Gao, Hao Li

{"title":"Revisiting the exposed surface characteristics on the stability and photoelectric properties of MAPbI3.","authors":"Bingdong Zhang, Ruiyang Shi, Hongke Ma, Kai Ma, Zhengyang Gao, Hao Li","doi":"10.1002/cphc.202400897","DOIUrl":"https://doi.org/10.1002/cphc.202400897","url":null,"abstract":"In this work, the stability and photoelectric properties of the MAI-terminated and PbI2-terminated of MAPbI3 (001) were thoroughly investigated using density functional theory calculation. To study the stability of exposed surface, adsorption energy of water molecules, ab initio molecular dynamics (AIMD), mean square displacement (MSD) and X-ray diffraction (XRD) were calculated. MSD of PbI2-terminated surface is greater by two orders of magnitude compared to MAI-terminated surface. For the photoelectric properties of MAPbI3, the bandgap, absorption coefficients, joint density of states (JDOS) and dielectric constants were investigated. The inhibitory effect of water on the photoelectric performance for PbI2-terminated surface is more significant than that of MAI-terminated surface. Although the photoelectric properties of water molecules adsorption on MAI-terminated surface is basically unchanged, the diffusion of water molecules reduces the photoelectric properties of MAPbI3. Overall, the stability and photoelectric properties of MAI-terminated surface are superior to PbI2-terminated surface. Therefore, we advocate paying attention to the exposed surface of MAPbI3 during the thin film production process and adjusting synthesis parameters to prepare MAI-terminated surface dominated thin film, which should substantially improve the performance of MAPbI3 in the application.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":null,"pages":null},"PeriodicalIF":2.3,"publicationDate":"2024-11-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142582308","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: Combining Nitrogen Doping and Vacancies for Tunable Resonant States in Graphite (ChemPhysChem 21/2024) 封面专题：结合氮掺杂和空位实现石墨中的可调谐谐振态（ChemPhysChem 21/2024）

IF 2.3 3区化学

Chemphyschem Pub Date : 2024-11-05 DOI: 10.1002/cphc.202482102

Demba Demba, Abhishek Karn, Cyril Chacon, Yann Girard, Vincent Repain, Amandine Bellec, Hakim Amara, Philippe Lang, Jérôme Lagoute

引用次数: 0

Absence of the third linker domain of ApcE subunit in phycobilisome from Synechocystis 6803 reduces rods-to-core excitation energy transfer. Synechocystis 6803 的噬菌体中 ApcE 亚基第三连接域的缺失减少了棒-核激发能量的传递。

IF 2.3 3区化学

Chemphyschem Pub Date : 2024-11-05 DOI: 10.1002/cphc.202400933

Dariusz Niedzwiedzki, Rupal Singh Tomar, Fatima Akram, Anna M Williams, Haijun Liu

{"title":"Absence of the third linker domain of ApcE subunit in phycobilisome from Synechocystis 6803 reduces rods-to-core excitation energy transfer.","authors":"Dariusz Niedzwiedzki, Rupal Singh Tomar, Fatima Akram, Anna M Williams, Haijun Liu","doi":"10.1002/cphc.202400933","DOIUrl":"https://doi.org/10.1002/cphc.202400933","url":null,"abstract":"Phycobilisome (PBS) is a pigment-protein complex utilized by red algae and cyanobacteria in photosynthesis for light harvesting. A cyanobacterium Synechocystis sp. PCC 6803 contains PBS with a tricylindrical core built of allophycocyanin (APC) disks where six phycocyanin (PC) rods are attached. The top core cylinder is seemingly involved in attaching four PC rods and binding orange carotenoid protein (OCP) to quench excess of excitation energy. In this study, we have deleted the third linker domain (LD3) of ApcE subunit of PBS which assembles four APC discs into the top core cylinder. The mutation resulted in PBS with bicylindrical core, structurally comparable to the naturally existing PBS from Synechococcus 7942. Lack of LD3 and the top APC cylinder reduces the excitation energy transfer between PC and APC in the mutant. Moreover, these PBSs are more prone to light induced-photodamage and do not bind to the photoactivated orange carotenoid protein (OCP), a known PBS excitation quencher. These findings highlight the complex and elegant interplay between PBS architecture and functional efficiency, suggesting that in PBSs with naturally tri-cylindrical cores, the top cylinder has essential roles in recruiting the rods and proper binding of OCP and recruitment of the four PC rods.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":null,"pages":null},"PeriodicalIF":2.3,"publicationDate":"2024-11-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142582271","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

Front Cover: Nonadiabatic Photodynamics of Amantadine and 1-Cyanoadamantane Cations (ChemPhysChem 21/2024) 封面：金刚烷胺和 1-氰基金刚烷阳离子的非绝热光动力学（ChemPhysChem 21/2024）

IF 2.3 3区化学

Chemphyschem Pub Date : 2024-11-05 DOI: 10.1002/cphc.202482101

Bonasree Roy, Evgenii Titov, Peter Saalfrank

引用次数: 0

Enhanced Na-Ion Electrochemical Performance through Cu Doping-Mediated Sb2Se3 Phase Transformation into CuSbSe2 with Improved Kinetics. 通过铜掺杂介导的 Sb2Se3 向 CuSbSe2 的相变增强 Na 离子电化学性能并改善动力学。

IF 2.3 3区化学

Chemphyschem Pub Date : 2024-11-04 DOI: 10.1002/cphc.202400793

Shah Jahan Ul Islam, Kowsar Majid, Malik Wahid

{"title":"Enhanced Na-Ion Electrochemical Performance through Cu Doping-Mediated Sb2Se3 Phase Transformation into CuSbSe2 with Improved Kinetics.","authors":"Shah Jahan Ul Islam, Kowsar Majid, Malik Wahid","doi":"10.1002/cphc.202400793","DOIUrl":"https://doi.org/10.1002/cphc.202400793","url":null,"abstract":"This work investigates the influence of structural and electronic modification on the electrochemical performance of conversion and alloying materials. The CuSbSe2, a promising 2D layered conversion-and-alloying material is being investigated with references to parent pristine Sb2Se3 and a doped version of later Sn0.2Sb1.8Se3 for their sodium-ion battery performance. The CuSbSe2 with layered structure is well known to accommodate lattice distortions via inter-layer movement, potentially mitigating distortions brought about by the Alkali ion (Na in this case) insertion. In contrast, the parent conversion-cum-alloying material Sb2Se3 with its one-dimensional crystal structure leads to structural disintegration during battery operation. The Sn-doped analog, Sn0.2Sb1.8Se3, comparatively exhibits enhanced kinetics owing to the reduced long-range order. The 2D layered, CuSbSe2 despite exhibiting 2D long-range order exhibits superior electrochemical performance owing to the favorable electronic and structural features. The CuSbSe2 exhibits a reversible capacity of 881 mAh g-1 compared to 516 mAh g-1 for Sn0.2Sb1.8Se3 and 429 mAh g-1 for Sb2Se3, with an improved Coulombic efficiency as well. The transient electrochemical investigations of Electrochemical Impedance Spectroscopy (EIS) and Galvanostatic intermittent titration techniques (GITT) reveal that better performance exhibited by CuSbSe2 may well be attributed to kinetics owing to enhanced diffusion coefficients in the intercalation and conversion regime.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":null,"pages":null},"PeriodicalIF":2.3,"publicationDate":"2024-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142575112","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