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 [3] and find that most of the features seen in experiments can be explained in terms of the Sabatier analysis. The theoretical CV’s [4] 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.
 |
Fig 1.
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. |
[1] J.K. Nørskov, J. Rossmeisl, A. Logadottir, L. Lindqvist, J. Kitchin, T. Bligaard and H. Jónsson, J. Phys. Chem. B, 108, (2004), 17887
[2] 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
[3] V.R. Stamenkovic et al. Science 315, (2007), 493-496.
[4] G.S. Karlberg, T. Jaramillo, E. Skulason, J.Rossmeisl, T. Bligaard, J.K. Nørskov. Submitted.
Responsible:
...