CO Oxidation on Pt(111): AnAb InitioDensity Functional Theory Study

作者：Ali Alavi, P. Hu, Thierry Deutsch, Pier Luigi Silvestrelli, Jürg Hutter · 发表于：Physical Review Letters · 年份：1998 · DOI：10.1103/physrevlett.80.3650 · 被引用次数：783 · 研究领域：Advanced Chemical Physics Studies、Catalytic Processes in Materials Science、Catalysis and Oxidation Reactions

CO oxidation on Pt(111) is studied with ab initio density functional theory. The low energy pathway and transition state for the reaction are identified. The key event is the breaking of an O-metal bond prior to the formation of a chemisorbed ${\mathrm{CO}}_{2}$ molecule. The pathway can be rationalized in terms of competition of the O and C atoms for bonding with the underlying surface, and the predominant energetic barrier is the strength of the O-metal bond.