Origin of CO promoted methanol oxidation in alkaline media catalyzed by gold: A first-principle investigation

We performed density functional theory calculations to investigate the kinetics of methanol oxidation into formic acid catalyzed by Au(111) with and without CO in alkaline media. The calculation results show that the surface with pre-adsorbed molecular CO reduces the adsorption energy of possible species. The pre-adsorbed CO species promotes almost every step of methanol oxidation both thermochemically and kinetically, which agrees well with the experimental observation. This finding may be associated with the relatively strong basicity of OH species in the presence of adsorbed CO species, thereby enhancing their ability to strip the H atoms. (C) 2014 Elsevier B.V. All rights reserved.