Recent Progress toward Ab Initio Modeling of Electrocatalysis
文献类型：期刊论文
| 作者 | Le, Jia-Bo; Yang, Xiao-Hui; Zhuang, Yong-Bin; Jia, Mei; Cheng, Jun |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY LETTERS
 |
| 出版日期 | 2021 |
| 卷号 | 12期号:37页码:8924-8931 |
| 关键词 | MOLECULAR-DYNAMICS SIMULATIONS FREE-ENERGY INTERFACIAL WATER PROTON-TRANSFER DENSITY MECHANISMS REDUCTION CONSTANT SURFACE ORIGIN |
| 英文摘要 | Electrode potential is the key factor for controlling electrocatalytic reactions at electrochemical interfaces, and moreover, it is also known that the pH and solutes (e.g., cations) of the solution have prominent effects on electrocatalysis. Understanding these effects requires microscopic information on the electrochemical interfaces, in which theoretical simulations can play an important role. This Perspective summarizes the recent progress in method development for modeling electrochemical interfaces, including different methods for describing the electrolytes at the interfaces and different schemes for charging up the electrode surfaces. In the final section, we provide an outlook for future development in modeling methods and their applications to electrocatalysis. |
| 源URL | [http://ir.nimte.ac.cn/handle/174433/21474]  |
| 专题 | 2021专题_期刊论文 |
| 作者单位 | Cheng, J (corresponding author), Xiamen Univ, Coll Chem & Chem Engn, State Key Lab Phys Chem Solid Surfaces, iChEM, Xiamen 361005, Peoples R China. |
| 推荐引用方式 GB/T 7714 | Le, Jia-Bo,Yang, Xiao-Hui,Zhuang, Yong-Bin,et al. Recent Progress toward Ab Initio Modeling of Electrocatalysis[J]. JOURNAL OF PHYSICAL CHEMISTRY LETTERS,2021,12(37):8924-8931. |
| APA | Le, Jia-Bo,Yang, Xiao-Hui,Zhuang, Yong-Bin,Jia, Mei,&Cheng, Jun.(2021).Recent Progress toward Ab Initio Modeling of Electrocatalysis.JOURNAL OF PHYSICAL CHEMISTRY LETTERS,12(37),8924-8931. |
| MLA | Le, Jia-Bo,et al."Recent Progress toward Ab Initio Modeling of Electrocatalysis".JOURNAL OF PHYSICAL CHEMISTRY LETTERS 12.37(2021):8924-8931. |
入库方式： OAI收割
来源：宁波材料技术与工程研究所
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