Reaction mechanism for methanol oxidation on Au(1Â 1Â 1): A density functional theory study

▸ The methanol oxidation on Au(1 1 1) surface was studied by density functional theory computations. ▸ The esterification or oxidation of formaldehyde on Au(1 1 1) may depend on current oxygen coverage. ▸ Formaldehyde and methoxy will react to yield methyl formate with low oxygen coverage; in contrast, formaldehyde can oxidize to form formate with high oxygen coverage. ▸ The DFT results rationalize both of the experimental observations by Gong and Xu et al.