A Density Functional Theory Study of the Surface Species on a Platinum-Ruthenium Catalyst used in a Methanol Fuel Cell

The Pt-Ru alloy has been of interest as a methanol fuel cell catalyst. A mixture of Pt and Ru lowers the possibility for creating carbon monoxide, thus relieving catalytic carbon monoxide poisoning. In this project, we investigated the surface bonding energies of multiple species involved in a methanol fuel cell on Pt and Ru surfaces. With the help of density functional theory and the program CP2K we are able to predict the bond energy between the catalyst surfaces and each of the molecules. Compared to literature, this model has proved sufficiently accurate. We propose these energies can be further used in catalytic reaction studies towards the development of an optimal catalyst surface structure for the direct methanol fuel cell