A periodic density functional theory study of the dehydrogenation of methanol over pt(111)

A periodic density functional theory of the dehydrogenation of methanol over Pt(111) was studied. Routes involving the activation of the O-H bond of methanol to form the methoxide intermediate and other involving C-H bond activation to form the hydroxymethyl intermediate were investigated. It was found that the dehydrogenation of the hydroxymethyl intermediate to formaldehyde was endothermic by +37 kJ/mol, whereas the dehydrogenations of formaldehyde to formyl and of formyl to CO were both exothermic at -63 and -80 kJ/mol, respectively.