INVESTIGADORES
PRONSATO Maria Estela
artículos
Título:
A DFT study of H adsorption on Pt (111) and Pt-Ru(111) surfaces
Autor/es:
C. PISTONESI; M. E. PRONSATO; A. JUAN
Revista:
APPLIED SURFACE SCIENCE
Editorial:
Elsevier B. V.
Referencias:
Año: 2008 vol. 254 p. 5827 - 5830
ISSN:
0169-4332
Resumen:
In this work a comparative analysis between different Pt-Ru(111) surface models and pure Pt(111) surface is presented. Some aspects of the electronic structure of the surfaces and hydrogen adsorption are analyzed based on Density Functional Theory calculations. The hydrogen adsorption energy is significantly reduced when Ru is present on the surface. The substitution of Pt atoms by Ru atoms reinforce the Pt-H bond while the metal-metal bond is strongly modified, making the system less stable.
