Investigation of CO and OH adsorption and oxidation in the presence of cocatalytic ruthenium ions on the Pt(111) surface

Abstract

We present Density Functional Theory (DFT) calculations for COads adsorption and COads + OHads ➔ CO2 + Hads reactions on a Pt(111) slab with, and without, adsorbed RuCl5. CO stretching frequencies and bond distances between CO and PtC were calculated. The derived activation energies and reaction energies provide strong evidence that the OHads on the Pt(111) surface oxidatively remove COads in a kinetically more facile manner in the presence of co-adsorbed RuCl5. Methanol catalytic activation by cocatalytic RuCl5 ions offers a promising and convenient route to implementing a methanol-feed with trace levels of Ru ions under fuel cell operating conditions.

Keywords

• Methanol electrooxidation
• Ruthenium ion
• CO oxidation
• DFT simulations