| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1282497 | International Journal of Hydrogen Energy | 2011 | 8 Pages |
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.
► Hydrogen interaction with metallic slabs. ► Hydrogen adsorption is favorable when PT is present. ► Pt and H are adsorbed over a FeTi (110) slab ► Improvement on the Pt-Slab, Pt–H and H slab bonds.
