It has become clear over the last couple of years that interactions between adsorbates are very important for the kinetics of processes in heterogeneous catalysis. We show that we can calculate the nearest-neighbor, next-nearest-neighbor, and linear 3-particle interaction between oxygen atoms on a Pt(111) surface using density-functional theory. Trying to compute more interactions leads to overfitting. Kinetic Monte Carlo simulations show that the calculated interactions give a good description of the desorption kinetics.
|Name||Lecture Notes in Computer Science|
|Conference||2005 International Conference on Computational Science and Its Applications (ICCSA 2005)|
|Abbreviated title||ICCSA 2005|
|Period||9/05/05 → 12/05/05|