First-principles design of metal alloy catalysts for electrocatalytic methanol oxidation

First principle theoretical results aimed at understanding the elementary steps that control the electrocatalytic oxidation of methanol at the anode of the direct methanol fuel cell (DMFC) were presented. Elucidating the elementary steps and the potential inhibition by CO offers potential solutions toward increasing catalytic activity and fuel cell performance. A periodic density functional theory based method was developed to model the electrocatalytic environment that includes both the effects of solvation and an electric field on the elementary step energetics. This method was applied to clarify key parameters in the design of alloy materials for the DMFC anode. Periodic gradient corrected density functional theoretical calculations were conducted to analyze the dual path of methanol oxidation over well-defined Pt surfaces. A substantial overpotential was associated with CO oxidation on pure Pt surfaces. The addition of ruthenium to the Pt anode reduced the overpotential to CO oxidation. This is an abstract of a paper presented at the AIChE Annual Meeting (San Francisco, CA 11/12-17/2006).