Kinetics and thermodynamics at surfaces.

We study the kinetics of hydrogen production by water splitting on reduced ceria. We use density functional theory and harmonic transition state theory to calculate the rates of reaction steps on the surfaces of ceria. These rates are then used as input for micro-kinetic models.

2009, Ph.D. (physics), Center for Atomic-scale Materials Design, Department of Physics, Technical University of Denmark.

2006, cand.polyt., Technical University of Denmark

B. Meredig, A. Thompson, H.A. Hansen, C. Wolverton, and A. van de Walle. Method for locating low-energy solutions within DFT+U, Phys Rev B (2010)