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

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.

Palabras clave: CO-ADSORPTION , HYDROGEN ADSORPTION , PLATINUM , SURFACE ENERGY

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Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Unported (CC BY-NC-SA 2.5)

Identificadores

URI: http://hdl.handle.net/11336/152066

URL: https://www.sciencedirect.com/science/article/pii/S0360319911009505

DOI: https://doi.org/10.1016/j.ijhydene.2011.04.085

Colecciones

Articulos(IFISUR)
Articulos de INSTITUTO DE FISICA DEL SUR

Citación

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

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