期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 12, 期 30, 页码 7299-7304出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.1c02001
关键词
-
类别
资金
- National Natural Science Foundation of China [21991151, 21991150, 21861132015, 22021001, 21902136]
- Xiamen University [20720190047]
The study reveals a linear correlation between the adsorption energy of water on metal surface and the interface potential difference, with the adsorption energy determining the coverage of chemisorbed water and influencing the interface potential change.
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.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据