A DFT study of H adsorption on Pt(111) and Pt–Ru(111) surfaces

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 analysed based on density functional theory calculations. The hydrogen adsorption energy is sign...

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Veröffentlicht in:	Applied surface science 2008-07, Vol.254 (18), p.5827-5830
Hauptverfasser:	Pistonesi, Carolina, Pronsato, Estela, Juan, Alfredo
Format:	Artikel
Sprache:	eng
Schlagworte:	Alloy Condensed matter: electronic structure, electrical, magnetic, and optical properties Condensed matter: structure, mechanical and thermal properties Density functional theory, local density approximation DFT Electron states Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures Exact sciences and technology Hydrogen Methods of electronic structure calculations Physics Pt–Ru Solid surfaces and solid-solid interfaces Surface and interface electron states Surface states, band structure, electron density of states Surfaces and interfaces thin films and whiskers (structure and nonelectronic properties)
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Beschreibung
Zusammenfassung:	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 analysed 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.
ISSN:	0169-4332 1873-5584
DOI:	10.1016/j.apsusc.2008.03.167