Density Functional Theory Study of CO Hydrogenation on a MoS2 Surface

CO hydrogenation on a MoS2 surface has been investigated by means of the density functional theory method. CO was found to adsorb on the bridge position of the Mo-edge of a MoS2 surface with a tilted configuration. However, this tilted configuration is unlikely to dissociate into O and C on the MoS2 surface, which is different from CO adsorbed on a pure Mo metal surface. These differences are explained by their different structural properties and the different catalyst activities of the surfaces themselves, indicated by different electronic properties below the Fermi level. The reaction route analysis reveals methane and CO2 as the main products of the CO hydrogenation reaction on a pure MoS2 Surface, which agrees with the experimental results.