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

• DFT calculations were performed to study the oxidation of methanol in alkaline media.
• CO promotes the activity of methanol oxidation into formate acid catalyzed by gold.
• CO on atop site enhances the binding strength of OH species on gold.
• CO increases the basicity of OH species and thus helps to strip H atom.

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.

CO has the ability to promote the methanol oxidation into formate acid in alkaline media catalyzed by gold.Figure optionsDownload as PowerPoint slide