Characterization of methanethiolate on some transition metals: A first-principle density functional theory study

A systematic theoretical study of CH3S adsorbed on the (1 1 1) surface of some transition metal surfaces (Pd, Pt, Rh, Ni) and on the Mo(1 0 0), Ru(0 0 0 1) surfaces is presented, and a consistent picture for some key physical properties determining the reactivity of metals appears. The calculated adsorption energies are quite in agreement with the experimental data as well as the previous theoretical calculation results. Importantly, our results showed that the CH3S adsorption energy on transition metal surfaces can be linearly correlated with the metal electronic properties such as d-band center, and the possible reason of difference in the adsorption bonding is suggested by analyzing the nature of chemisorption. Additionally, we have compared the adsorption energy difference between CH3O and CH3S.