We have studied the oxygen reduction reaction using Density Functional Theory (DFT). Previously we have developed a simple framework to deal with the potential in electronic structure calculations and by applying a quantitative version of the Sabatier principle together with a database of DFT-calculations, we are able to predict trends in activities for different electrode materials [1, 2].
We compare the predictions of the Sabatier model with experiments on Pt and Pt3Ni 111 surfaces  and find that most of the features seen in experiments can be explained in terms of the Sabatier analysis. The theoretical CV’s  and polarization curves are obtained based on DFT-calculations. Furthermore, we have developed a kinetic model, which allows us to study the effect of e.g. OH-coverage and the pressure of oxygen based directly on ab initio calculations.
Top and side view of two configurations with total coverage of OH and H2O of 2/3 of a monolayer. To the left 1/3 of a monolayer of OH and H2O and to the right 4/9 of a monolayer of OH and 2/9 of a monolayer of H2O.
 J.K. Nørskov, J. Rossmeisl, A. Logadottir, L. Lindqvist, J. Kitchin, T. Bligaard and H. Jónsson, J. Phys. Chem. B, 108, (2004), 17887
 V. Stamenkovic, B. S. Moon, K.J.J Mayrhofer, P.N. Ross and J. Rossmeisl J.Greeley J.K. Nørskov. Angewandte Chemie International Edition, 45 (2006) 2897
 V.R. Stamenkovic et al. Science 315, (2007), 493-496.
 G.S. Karlberg, T. Jaramillo, E. Skulason, J.Rossmeisl, T. Bligaard, J.K. Nørskov. Submitted.