Linear Correlation between Water Adsorption Energies and Volta Potential Differences for Metal/water Interfaces
Linear Correlation between Water Adsorption Energies and Volta Potential Differences for Metal/water Interfaces
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金属/水界面的水吸附能与伏特电势差之间的线性相关性
DOI：
10.1021/acs.jpclett.1c02001
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发表时间：
2021
影响因子：
5.7
通讯作者：
Jun Cheng
中科院分区：
文献类型：
--
作者：
Xiang-Ying Li;Ao Chen;Xiao-Hui Yang;Jia-Xin Zhu;Jia-Bo Le;Jun Cheng
零电荷电位（PZC）是理解给定电位下界面电荷和结构的重要参考，它与金属表面功函数（ΦM）之差被定义为伏特电位差（ΔΦ）。在这项工作中，我们模拟11金属/水界面从头算分子动力学。有趣的是，我们发现ΔΦ与水在金属表面的吸附能（埃兹）呈线性相关。结果表明，Eads的大小直接决定了化学吸附水在金属表面的覆盖率，从而影响电子再分布引起的界面电位变化（ΔΦel）。此外，ΔΦ主要由电子成分ΔΦ el决定，取向偶极的贡献很小，这解释了ΔΦ与Eads之间的线性关系.最后，希望该关联式能为其他金属表面的ΔΦ和PZC的有效估算提供参考。
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 (ΦM) is defined as the Volta potential difference (ΔΦ). In this work, we model 11 metal/water interfaces with ab initio molecular dynamics. Interestingly, we find ΔΦ is linearly correlated with the adsorption energy of water (Eads) on the metal surface. It is revealed that the size ofEadsdirectly determines the coverage of chemisorbed water on the metal surface and accordingly affects the interface potential change caused by electron redistribution (ΔΦel). Moreover, ΔΦ is dominated by the electronic component ΔΦelwith little orientational dipole contributing, which explains the linear correlation between ΔΦ andEads. Finally, it is expected that this correlation can be helpful for effectively estimating the ΔΦeland PZC of other metal surfaces in the future work.