Comparative studies of methanol and methathiol decomposition reactivity on metal surfaces

Abstract

The reactivities of methanol and methathiol on Ni(111), Pt(111) and Cu(111) have been investigated using bond order conservation-Morse potential (BOC-MP) method. The results show that, from Ni to Pt to Cu, the relative cleavage probabilities of C-S bond in methathiol decrease, and those of S-H bond increase, and thus on Cu surface only the S-H bond break occurs. Methanol on Ni surface is dissociated easily into CH3- and CH3O-, but the dissociation on Pt and Cu surface is not easy. From Ni to Pt to Cu, the cleavage selectivity of C-S bond in CH3S- and C-H bond in CH3O- increases. The dissociation barriers of CH3XH and CH3X-(X=0, S) increase in the order Ni<Pt<Cu. The final product of CH3OH dissociation is CO on Ni surface, and H2CO on Cu surface.