Theoretical studies of CO hydrogenation to methanol over Cu, Pd, and Pt metals have been carried out using a quasi-relativistic density-functional method. The metal surface is simulated by a M-10 cluster model. Reaction energies for the elementary steps involved are determined. The activation energies are estimated by the analytic BOC-MP formula. The results support that these metals are active in CO hydrogenation to methanol. The rate-determining steps are shown to be different for the metals. The highest activation energies of reaction on the metals fall in the order Cu

Keywords:CO hydrogenation;methanol synthesis;quasi-relativistic density-functional method;Amsterdam density-functional program;Cu;Pd and Pt metal clusters