Density functional theory study of the oxidation of CO by OH on Au(110) and Pt(111) surfaces

Abstract

Results of a periodic density-functional theory study of the adsorption of carbon monoxide (CO), hydroxyl (OH), and carboxyhydroxyl (COOH) on Au(110) and Pt(111) surfaces are presented, including their binding energetics, binding geometry, and vibrational characteristics. The reaction pathway and activation barrier for COOH formation from CO and OH on both surfaces are also computed and compared. The relationship between our findings and previous experimental and theoretical results are discussed, particularly in connection with the striking CO electro-oxidation capability of (single-crystal) gold electrodes.