Theoretical investigation of the effect of OH- ions on O2 adsorption on low-index Pt surfaces in alkaline solution

被引：6

作者：

Li, Rui ^{[1
]}

Li, Haibo ^{[1
]}

Xu, Shuling ^{[1
]}

Liu, Jifeng ^{[2
]}

机构：

[1] Liaocheng Univ, Dept Chem, Liaocheng 252059, Peoples R China

[2] Tianjin Univ Sci & Technol, Key Lab Food Nutr & Safety, Minist Educ China, Tianjin 300457, Peoples R China

来源：

APPLIED SURFACE SCIENCE | 2015年 / 351卷

关键词：

Co-adsorption; Adsorption stability; Adsorption layer; Interfacial structure; OXYGEN REDUCTION REACTION; MOLECULAR-DYNAMICS SIMULATIONS; PARTICLE MESH EWALD; 1ST PRINCIPLES; PT(111); DISSOCIATION; PLATINUM; WATER;

D O I：

10.1016/j.apsusc.2015.06.042

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 O-2 adsorptions on three low-index Pt surfaces in pure water and alkaline solution were studied using molecular dynamics (MD) and the potential of mean force methods to determine the effect of OH-coadsorption on O-2 adsorption. The MD results indicate that the adsorption configuration of O-2 molecules showed differences on various interfaces, resulting in the variation of the stability of O-2 adsorption. OH and H2O coadsorption can affect the O-2 adsorption, and represent the competitive relation of adsorption. The results indicate that the coadsorption of OH- and H2O formed a compact H-bonding network, which not only changed the adsorption configuration of O-2, but also hindered the migration of O-2 molecules from the solution to the adsorption layer. The results obtained in this study provide a theoretical basis for experimental research. (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：853 / 861

页数：9

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