info:eu-repo/semantics/article
Interaction of hydrogen and platinum over a B2 FeTi (110) Slab
Fecha
2011-07Registro en:
Marchetti, Jorge Mario; Gonzalez, Estela Andrea; Jasen, Paula Verónica; Brizuela, Graciela Petra; Juan, Alfredo; Interaction of hydrogen and platinum over a B2 FeTi (110) Slab; Pergamon-Elsevier Science Ltd; International Journal of Hydrogen Energy; 36; 15; 7-2011; 9037-9044
0360-3199
CONICET Digital
CONICET
Autor
Marchetti, Jorge Mario
Gonzalez, Estela Andrea
Jasen, Paula Verónica
Brizuela, Graciela Petra
Juan, Alfredo
Resumen
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 inter-metallic bond the most affected one.