Interaction of hydrogen and platinum over a B2 FeTi (110) Slab

✍ Scribed by J.M. Marchetti; E. González; P. Jasen; G. Brizuela; A. Juan

• Publisher: Elsevier Science
• Year: 2011
• Tongue: English
• Weight: 755 KB
• Volume: 36
• Category: Article
• ISSN: 0360-3199
• DOI: 10.1016/j.ijhydene.2011.04.085

✦ Synopsis

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 FeeTi 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 metalemetal bond breaking after hydrogen adsorption, thus being the inter-metallic bond the most affected one.