Simple model to study heterogeneous electrocatalysts

Abstract

New electrocatalyst materials have been proposed to increase the performance of fuel cells. Experimental studies show that Pt and Pb metallic and oxide materials are quite efficient in the oxidation of alcohols and small organic molecules such as formic acid in advanced fuel cells. This work proposes a model for studying morphologically heterogeneous catalysts through quantum chemistry methods such as density functional calculations. For testing the model, we have experimentally studied the adsorption of small organic molecules, namely formic acid and methanol, on Pt and Pb electrodes. All methodologies we have tested can be employed for this kind of study, but M06 functional results correlate best with previous simulations of homogeneous catalysts and with experimental data obtained for homogeneous and heterogeneous electrodes. Our model indicates that the presence of a Pt–Pb interface is responsible for higher adsorption energies of these molecules, most likely due to the orientation of the organic molecules that should facilitate the oxidation process.