Chemical Physics Letters最新文献_第4页

Study on photodissociation spectra and decay pathways of gas-phase PdCl3– and PdCl2– anions by electrospray ionization mass spectrometry and MRCI calculation 通过电喷雾离子化质谱和 MRCI 计算研究气相 PdCl3- 和 PdCl2- 阴离子的光解离谱和衰变途径

IF 2.8 3区化学

Chemical Physics Letters Pub Date : 2024-11-03 DOI: 10.1016/j.cplett.2024.141736

Masahiro Koyama , Yuzuru Kurosaki , Satoru Muramatsu , Morihisa Saeki , Yoshiya Inokuchi

引用次数: 0

Electronic transport properties of Rb2AsAuX6 (X = Cl, Br) halide double perovskites for energy harvesting applications 用于能量收集应用的 Rb2AsAuX6（X = Cl、Br）卤化物双包晶的电子传输特性

IF 2.8 3区化学

Chemical Physics Letters Pub Date : 2024-11-02 DOI: 10.1016/j.cplett.2024.141733

Muhammad Adnan , Mudassir Ishfaq , Shatha A. Aldaghfag , Misbah , Muhammad Yaseen , H. Elhosiny Ali

{"title":"Electronic transport properties of Rb2AsAuX6 (X = Cl, Br) halide double perovskites for energy harvesting applications","authors":"Muhammad Adnan , Mudassir Ishfaq , Shatha A. Aldaghfag , Misbah , Muhammad Yaseen , H. Elhosiny Ali","doi":"10.1016/j.cplett.2024.141733","DOIUrl":"10.1016/j.cplett.2024.141733","url":null,"abstract":"<div><div>Herein, we investigated the physical characteristics of two narrow band gap halide double perovskites (HDPs) Rb2AsAuX6 (X = Cl, Br) by using density functional theory (DFT) calculations. Both compounds exhibit thermodynamical stability with non-magnetic ground states and stable cubic symmetry supported by geometry optimization, tolerance factor criteria, and negative formation enthalpies. The electronic structure analysis reveals semiconducting behavior, with bandgaps of 0.66 for Rb2AsAuCl6 and 0.07 eV for Rb2AsAuBr6, attributed primarily to the interaction between As and Au states near the Fermi level. Optical investigations highlight significant absorption in the visible spectrum with onset edges in the infrared (IR) region in addition to low reflectivity (less than 10 %) and high conductivity makes both HDPs potential contender for optoelectronic device applications across a broad spectrum. The thermoelectric analysis reveals promising efficiency, with figure of merit (ZT) values approaching ∼0.8 for Rb2AsAuCl6 and ∼0.5 for Rb2AsAuBr6 at room temperature. The results indicate that Rb2AsAuCl6 and Rb2AsAuBr6 have the potential to be used in future optoelectronic and thermoelectric applications due to their unique combination of structural stability, tunable bandgaps, and efficient thermoelectric performance.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"857 ","pages":"Article 141733"},"PeriodicalIF":2.8,"publicationDate":"2024-11-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142594123","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 photocurrent and spin current in Two-Dimensional MnNCl-MnNI lateral heterostructures 二维 MnNCl-MnNI 侧向异质结构中增强的光电流和自旋电流

IF 2.8 3区化学

Chemical Physics Letters Pub Date : 2024-11-01 DOI: 10.1016/j.cplett.2024.141735

Yudong Zhu, Junyang Qu, Dan Li, Yue Yan, Bin Liu

引用次数: 0

A comparative DFT study of beryllium oxide (Be12O12) and boron nitride (B12N12) nanocages as potent drug delivery systems for allopurinol drug 氧化铍（Be12O12）和氮化硼（B12N12）纳米囊作为别嘌醇药物强效给药系统的 DFT 比较研究

IF 2.8 3区化学

Chemical Physics Letters Pub Date : 2024-11-01 DOI: 10.1016/j.cplett.2024.141729

Mahmoud A.A. Ibrahim , Al-shimaa S.M. Rady , Peter A. Sidhom , Mahmoud E.S. Soliman , Shahzeb Khan , Mohamed A. El-Tayeb , Ashraf M.M. Abdelbacki , Tamer Shoeib , Lamiaa A. Mohamed

{"title":"A comparative DFT study of beryllium oxide (Be12O12) and boron nitride (B12N12) nanocages as potent drug delivery systems for allopurinol drug","authors":"Mahmoud A.A. Ibrahim , Al-shimaa S.M. Rady , Peter A. Sidhom , Mahmoud E.S. Soliman , Shahzeb Khan , Mohamed A. El-Tayeb , Ashraf M.M. Abdelbacki , Tamer Shoeib , Lamiaa A. Mohamed","doi":"10.1016/j.cplett.2024.141729","DOIUrl":"10.1016/j.cplett.2024.141729","url":null,"abstract":"<div><div>The potential of Be12O12 nanocages as Allopurinol (APN) drug delivery systems was investigated using DFT methods. The adsorption process was confirmed by substantial negative interaction and adsorption energies of APN∙∙∙Be12O12 complexes. SAPT analysis indicated that electrostatic forces significantly dominated the interactions. Intermolecular interactions within APN∙∙∙nanocage complexes were thoroughly characterized. The analysis of TDOS and PDOS assured substantial loading of APN over Be12O12 and ∙∙∙AlB11N12 <!-->complexes, respectively. The nature of the APN-loading process was affirmed to be spontaneous and exothermic.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"857 ","pages":"Article 141729"},"PeriodicalIF":2.8,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142594121","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

Vibrational assignments and energy analyses of 3,4-difluorophenylacetylene using resonance-enhanced multiphoton ionization and slow electron velocity-map imaging techniques 利用共振增强多光子电离和慢电子速度图成像技术对 3,4-二氟苯乙炔进行振动赋值和能量分析

IF 2.8 3区化学

Chemical Physics Letters Pub Date : 2024-11-01 DOI: 10.1016/j.cplett.2024.141730

Zefeng Hua, Xiangxiang Wang, Jinhui Deng, Xinyan Yang, Zhongfa Sun, Xianfeng Zheng, Zhengbo Qin

引用次数: 0

Fabrication and adsorption properties of hierarchical NaY zeolite with mesopores in the range of 2–5 nm 具有 2-5 纳米中孔的分层 NaY 沸石的制造和吸附特性

IF 2.8 3区化学

Chemical Physics Letters Pub Date : 2024-11-01 DOI: 10.1016/j.cplett.2024.141732

Xu Gao , Aihu Feng , Le Mi , Yang Yu , Yun Yu

引用次数: 0

Study on the mechanism of methane activation on Co-based catalysts with variable valence 变价 Co 基催化剂活化甲烷的机理研究

IF 2.8 3区化学

Chemical Physics Letters Pub Date : 2024-11-01 DOI: 10.1016/j.cplett.2024.141728

Ziwei Jin , Juntian Niu , Haiyu Liu , Yan Jin , Jiancheng Wang , Changfu You , Jingyu Ran

{"title":"Study on the mechanism of methane activation on Co-based catalysts with variable valence","authors":"Ziwei Jin , Juntian Niu , Haiyu Liu , Yan Jin , Jiancheng Wang , Changfu You , Jingyu Ran","doi":"10.1016/j.cplett.2024.141728","DOIUrl":"10.1016/j.cplett.2024.141728","url":null,"abstract":"<div><div>Methane is an important hydrocarbon gas that plays a key role in energy production and utilization. In this study, the mechanism of methane activation on Co (100), CoO (100), and Co3O4 (110) surfaces is thoroughly analyzed using density functional theory, revealing the performance differences in methane activation due to different valence states of cobalt. On the Co (100) surface, methane dehydrogenation mainly proceeds through direct dehydrogenation and O-assisted dehydrogenation, with the O-assisted dehydrogenation having a higher energy barrier. The energy barrier on the CoO (100) surface is significantly higher than that on the Co (100) surface, thus it is not favorable for methane activation. In contrast, the energy barrier for methane dissociation and dehydrogenation on Co3O4 (110) is the lowest, with Co3+ exhibiting the best catalytic performance. Additionally, the activation effect of Co2+ sites on methane is similar to that on the CoO (100) surface, and is less effective than Co0 and Co3+, indicating that the Co2+ and Co3+ on the Co3O4 (110) surface do not show a significant synergistic effect in catalytic reactions. These research findings help to reveal the mechanistic role of different cobalt valence states in methane activation at the atomic level, providing important guidance for the design of efficient methane catalytic conversion catalysts.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"857 ","pages":"Article 141728"},"PeriodicalIF":2.8,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142586811","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

Water transport through carbon nanotubes with a peanut-shaped cross-section 水在具有花生形横截面的碳纳米管中的传输

IF 2.8 3区化学

Chemical Physics Letters Pub Date : 2024-10-30 DOI: 10.1016/j.cplett.2024.141721

X.W. Meng, L.Y. Wang

引用次数: 0

Spin-reorientation transition and exchange-bias effect in CeFe0.5Cr0.5O3 ceramics CeFe0.5Cr0.5O3 陶瓷中的自旋定向转变和交换偏置效应

IF 2.8 3区化学

Chemical Physics Letters Pub Date : 2024-10-24 DOI: 10.1016/j.cplett.2024.141718

Li Hou , Liping Yang , Huihui Zhao , Lanxiang Meng , Shuaishuai Hu

引用次数: 0

Performance analysis of CsFAMAPbIBr perovskite cells compared with MAPbI3 perovskite cells 与 MAPbI3 包晶电池相比，CsFAMAPbIBr 包晶电池的性能分析

IF 2.8 3区化学

Chemical Physics Letters Pub Date : 2024-10-24 DOI: 10.1016/j.cplett.2024.141724

Yueyan Wang, Yongqi Zhang, Zijian Shi, Ruilin Liu, Luzhen Li, Lisheng Zhang, Peijie Wang

引用次数: 0