Adsorption of methanol and atomic oxygen on the Pt(100) surface: a first-principles periodic density functional theory study

Abstract

Adsorption of methanol and atomic oxygen at three sites (top, bridge and hollow) on the Pt(100) surface has been investigated by the density functional theory (DFT) method at the generalized gradient approximation (GGA-PW91) level. Methanol can be molecularly adsorbed via its oxygen atom. At 25% surface coverage, methanol adsorption at the hollow site is favoured over that at the top and bridge sites. Calculations of oxygen atomic adsorption were performed in a wide range of coverages. The most favoured adsorption site for atomic oxygen on the Pt(100) surface is the bridge site at all coverages (from 0.25 to 1 ML). At an oxygen surface coverage of 0.25 ML, the calculated adsorption energies are in good agreement with the experimental observations and the previous theoretical calculations.