The density functional theory (DFT) and self-consistent periodic slab calculations were used to investigate the methanol adsorption on Pt-Fe(111)/C surface. The adsorption energy, equilibrium geometry and vibrational frequency of CH3OH at four sites (top, fcc, hcp and bridge) on the Pt-Fe(111)/C surface were predicted and the favorite adsorption site for methanol should be the bridge site. The Fermi level of the cluster model moved to right in catalyst Pt-Fe/C compared with catalyst Pt/C. Both the sites of the valence band and conduction band of the doped system have been broadened, which is favorable for electrons to transfer to cavity. Compared with the adsorption energy of CH3OH on Pt(111)/C surface, the adsorption energy of CO is high, and the Pt(111)/C is favorable to be oxidized to lose the activity. It indicates that the catalyst Pt-Fe(111)/C which is in favor of decomposing methanol is of better anti-poisoning ability than that of Pt(111)/C.

Key words: methanol, Pt-Fe(111)/C surface, density functional theory, electronic structure