Adsorption of H2 on W(100) and W(110)

BUSNENGO, H.F.; MARTÍNEZ, A.E.

San Sebastian/Donostia (España)

Workshop; Elementary reactive processes at surfaces; 2007

Donostia International Physics Center

Dissociative adsorption of H2 on W(100) and W(110) is studied through classical trajectory calculations based on six-dimensional molecule-surface potential energy surfaces. (PESs) obtained form Density Functional Theory (DFT) calculations. The computed sticking probabilities predict for W(100), a reactivity higher than for W(110) in agreement with experiments. However, the quantitative agreement between theoretical results and molecular beam experiments is poor. Looking for possible causes of such a discrepancy from the theoretical side, we investigate the influence on the sticking probability, of the description of electronic exchange and correlation in DFT calculations.