Alumina-supported Rh, Rh2, and RhI(CO) as catalysts for hydrogen evolution from water

The hydrogen evolution activity of hydroxylated supported rhodium on alumina surface is investigated by ab initio molecular dynamics techniques. We investigate here the details of the mechanism of water dissociation and hydrogen evolution reaction of Rhn (n = 1,2) and RhI(CO) supported on the (0001) α- and (110) γ-Al2O3 surfaces. We find that H2 evolution reaction is feasible using these catalysts except supported RhI(CO). Insights into the effects of oxidation state, surface hydroxylation, surface structure, and cluster size on the hydrogen evolution reaction are reported.