Theoretical study on the catalysis activity of Pt_nCu_m(n+m=4) for the first dehydrogenation of methanol

The B3PW91/LANL2DZ (ECP) method has been used to calculate the geometric parameters of adsorption and dehydrogenation of methanol on Pt_nCu_m(n+m=4). All the calculations have been used the Gaussian09 program package. Compared the adsorption energy with dehydrogenation energy barrier, it can be concluded that the path of the adsorption of methyl on the Pt site and the C-H broken is the most favorable reaction in all of the possible paths. When the catalyst of Pt_nCu_m (n+m=4) have different Pt and Cu proportions we find the catalytic activity is the best with the Pt and Cu ratio of 1:1.