Density Functional and Bonding Study of Hydrogen and Platinum adsorption on B2- FeTi (111) slab

J.M. MARCHETTI, E. GONZÁLEZ, P. JASEN, G. BRIZUELA, A. JUAN

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

PERGAMON-ELSEVIER SCIENCE LTD

Lugar: Amsterdam; Año: 2011 vol. 36 p. 15477 - 15487

0360-3199

We performed a density functional theory study (DFT) of hydrogen interaction with Pt on the B2-FeTi (111) surface. The DFT is employed to trace the relevant orbital interactions and to discuss the electronic changes of incorporating H on the Fe Ti bonding. We determined the optimal location for Pt and then for adsorbed hydrogen. We also followed the density of states and the changes in the chemical bonding for both adsorbed atoms on the surface. The overlap population analysis reveals metalemetal bond breaking after hydrogen adsorption, being this bond the more affected.