First Principles Study of O2 Dissociation on Pt(111) Surface: Stepwise Mechanism

被引：19
|
作者：
Li, Rui [1 ]
Li, Haibo [1 ]
Liu, Jifeng [2 ]
机构：
[1] Liaocheng Univ, Dept Chem, Liaocheng 252059, Peoples R China
[2] Tianjin Univ Sci & Technol, Minist Educ China, Key Lab Food Nutr & Safety, Tianjin 300457, Peoples R China
来源：
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2016年 / 116卷 / 12期
关键词：
first principle theory; Pt(111) surface; co-adsorption; oxygen dissociation; OXYGEN REDUCTION REACTION; MOLECULAR-DYNAMICS; ADSORPTION; ENERGY; SPECTROSCOPY; PRECURSORS; ELECTRONS; PLATINUM;
D O I：
10.1002/qua.25095
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：
We have performed first-principle density functional theory calculations to investigate O-2 dissociation on Pt(111) surface. A stepwise mechanism has been proposed. First, the adsorbed O-2 dissociate into two oxygen atoms to get adsorbed on the nearby adsorption sites. Then, oxygen atoms further migrate to other more stable adsorption sites. The influence of solvent water on oxygen dissociation was also examined. The results show that the co-adsorption of water has little impact on O-2 dissociation. However, when water participates in the reaction, the energy barriers were reduced greatly. These results have very important significance to understand the mechanism of oxygen reduction. (C) 2016 Wiley Periodicals, Inc.
引用
收藏
页码：908 / 914
页数：7
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