Dissociative adsorption of H2 on a surface with defects.

M. N. BATISTA; A. E. MARTÍNEZ

Santiago, Chile

Workshop; Latin American School on Computational Materials Science.; 2009

The Abdus Salam International Center for Theoretical Physics (ICTP); Universidad Andrés Bello (UNAB), Santiago, Chile; Universidad de Chile; INF-DEMOCRITOS National Simulation Center.

Dissociative adsorption dynamics of H2 on a W(100) surface with c(2x2)-vacancy structure has been investigated through Density Functional Theory (DFT). Classical trajectory calculations were carried out on the dissociative adsorption process. Results have been compared with those previously obtained for the same process on the W(100) surface with the aim to analyse the changes observed in the dynamics due to the presence of defects. A comparison with the surface alloy W(100)c(2x2)Cu has also been made in order to analyse the relationship between the addition of Cu atoms and the presence of vacancies in the same sites.