Wetting of oxide surfaces
||Wetting of oxide surfaces|
||Mikael Leetmaa <email@example.com>|
||2014-05-30 – 2015-06-01|
||10302 10407 |
The wetting of oxides is one of the most fundamental processes in surface science and catalysis. This project is part of a joint theoretical and experimental effort to settle still unresolved important issues around the first monolayer formation of water and hydroxyl on oxide surfaces. We combine reaction and diffusion barrier calculations from first principles with kinetic Monte Carlo (ab initio KMC) simulations, to investigate dynamic effects in the wetting behaviour of oxides. The major computational bottleneck with the ab initio KMC simulations is to obtain accurate reaction and diffusion barriers form first principles. We use density functional theory (DFT) calculations together with the nudged elastic band (NEB) method to estimate barrier heights. The accuracy of the dynamics simulations is intimately linked to the accuracy of the barrier estimates, as well as to the completeness of the list of possible elementary processes included in the simulations. A great effort is therefore put into evaluating energy barriers to high accuracy, and to obtain reliable error estimates of the barriers. Core-level spectrum calculations and evaluation of core-level binding energy shifts are furthermore done to connect structures form the dynamics simulations back to the experimental observables.