Linear Correlation between Water Adsorption Energies and Volta Potential Differences for Metal/water Interfaces
文献类型：期刊论文
| 作者 | Li, Xiang-Ying; Chen, Ao; Yang, Xiao-Hui; Zhu, Jia-Xin; Le, Jia-Bo; Cheng, Jun |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY LETTERS
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| 出版日期 | 2021 |
| 卷号 | 12期号:30页码:7299-7304 |
| 关键词 | ZERO CHARGE METAL-SURFACES WORK-FUNCTIONS ELECTRODES DENSITY MONOCRYSTALLINE REDUCTION CO |
| 英文摘要 | Potential of zero charge (PZC) is an important reference for understanding the interface charge and structure at a given potential, and its difference from the work function of metal surface (Phi(M)) is defined as the Volta potential difference (Delta Phi). In this work, we model 11 metal/water interfaces with ab initio molecular dynamics. Interestingly, we find Delta Phi is linearly correlated with the adsorption energy of water (E-ads) on the metal surface. It is revealed that the size of E-ads directly determines the coverage of chemisorbed water on the metal surface and accordingly affects the interface potential change caused by electron redistribution (Delta Phi(el)). Moreover, Delta Phi is dominated by the electronic component Delta Phi(el) with little orientational dipole contributing, which explains the linear correlation between Delta Phi and E-ads. Finally, it is expected that this correlation can be helpful for effectively estimating the Delta Phi(el) and PZC of other metal surfaces in the future work. |
| 源URL | [http://ir.nimte.ac.cn/handle/174433/21668]  |
| 专题 | 中国科学院宁波材料技术与工程研究所 2021专题_期刊论文 |
| 作者单位 | 1.Le, JB (corresponding author), Chinese Acad Sci, Ningbo Inst Mat Technol & Engn, Ningbo 315201, Peoples R China. 2.Cheng, J (corresponding author), Xiamen Univ, State Key Lab Phys Chem Solid Surfaces, iChEM, Coll Chem & Chem Engn, Xiamen 361005, Peoples R China. |
| 推荐引用方式 GB/T 7714 | Li, Xiang-Ying,Chen, Ao,Yang, Xiao-Hui,et al. Linear Correlation between Water Adsorption Energies and Volta Potential Differences for Metal/water Interfaces[J]. JOURNAL OF PHYSICAL CHEMISTRY LETTERS,2021,12(30):7299-7304. |
| APA | Li, Xiang-Ying,Chen, Ao,Yang, Xiao-Hui,Zhu, Jia-Xin,Le, Jia-Bo,&Cheng, Jun.(2021).Linear Correlation between Water Adsorption Energies and Volta Potential Differences for Metal/water Interfaces.JOURNAL OF PHYSICAL CHEMISTRY LETTERS,12(30),7299-7304. |
| MLA | Li, Xiang-Ying,et al."Linear Correlation between Water Adsorption Energies and Volta Potential Differences for Metal/water Interfaces".JOURNAL OF PHYSICAL CHEMISTRY LETTERS 12.30(2021):7299-7304. |
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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