Interaction of Hydrogen and Platinum over a B2FeTi (110) 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. 9037 - 9044

0360-3199

In this work, we present a density functional theory (DFT) study of hydrogen interaction with Pt on a B2 FeTi (110) metallic surface. DFT is used to trace relevant orbital interactions and to discuss the electronic consequences of incorporating H on Fe-Ti bonding. We determined the optimal location for Pt and, then, for adsorbed hydrogen. In addition, we followed the density of states and changes in chemical bonding both in the surface and the adsorbates. The overlap population analysis reveals metal?metal bond breaking after hydrogen adsorption, thus being the intermetallic bond the most affected one