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Cu38簇模型和Cu板模型上逆水气转移反应的计算研究

IF 2.4 Q3 Computer Science
Journal of Theoretical & Computational Chemistry Pub Date : 2020-04-27 DOI:10.1142/s021963362050008x
Dabin Qi, Luo Xudong, Jun Yao, Lu Xiaojun, Zhan Zhang
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引用次数: 1

摘要

应用密度泛函理论（DFT）计算方法研究了反应性吸附质在Cu3上的吸附行为和水煤气变换（RWGS）反应的反应途径。。。
本文章由计算机程序翻译，如有差异，请以英文原文为准。
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Computational study of reverse water gas shift reaction on Cu38 cluster model and Cu slab model
Density functional theory (DFT) calculation has been applied to investigate the adsorption behaviors of reactive adsorbate and the reaction pathway of reverse water gas shift (RWGS) reaction on Cu3...
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来源期刊
Journal of Theoretical & Computational Chemistry
Journal of Theoretical & Computational Chemistry 化学-化学综合
CiteScore
1.70
自引率
0.00%
发文量
0
审稿时长
3 months
期刊介绍： The Journal of Theoretical and Computational Chemistry (JTCC) is an international interdisciplinary journal aimed at providing comprehensive coverage on the latest developments and applications of research in the ever-expanding field of theoretical and computational chemistry. JTCC publishes regular articles and reviews on new methodology, software, web server and database developments. The applications of existing theoretical and computational methods which produce significant new insights into important problems are also welcomed. Papers reporting joint computational and experimental investigations are encouraged. The journal will not consider manuscripts reporting straightforward calculations of the properties of molecules with existing software packages without addressing a significant scientific problem. Areas covered by the journal include molecular dynamics, computer-aided molecular design, modeling effects of mutation on stability and dynamics of macromolecules, quantum mechanics, statistical mechanics and other related topics.
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