Modeling electrified metal/water interfaces from ab initio molecular dynamics: Structure and Helmholtz capacitance

被引:26
|
作者
Le, Jia-Bo [1 ]
Cheng, Jun [1 ]
机构
[1] Xiamen Univ, Coll Chem & Chem Engn, State Key Lab Phys Chem Solid Surfaces, IChEM, Xiamen 361005, Peoples R China
基金
中国博士后科学基金; 中国国家自然科学基金;
关键词
Electrified metal/water interfaces; ab initio molecular dynamics; Interfacial structure; Helmholtz capacitance; 1ST-PRINCIPLES SIMULATIONS; WATER INTERFACE; DOUBLE-LAYER; ADSORPTION; ELECTRODES; CHARGE;
D O I
10.1016/j.coelec.2021.100693
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The structure and potential distribution of electric double layers (EDLs) are of close relevance to the performance of electrode materials. In the past years, despite tremendous efforts devoted to this topic, an atomistic picture of the EDL is still lacking, let alone understanding on how the EDL structure is related to the dielectric property of interface water. In this article, we briefly review the recent progress in modeling electrified metal/water interfaces using ab initio molecular dynamics (AIMD). The ab initio methods for EDL modeling is firstly summarized, and then we discuss the structures of interface water on metal electrodes at different potential conditions. Moreover, we illustrate the potential-dependent behavior of chemisorbed water on Pt(111) surface and its relationship with the peak of the differential Helmholtz capacitance observed by experiment. At last, we give some perspective for future development in ab initio modeling of electrochemical interfaces.
引用
收藏
页数:7
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