Ab-initio study of the coadsorption of Li and H on Pt(001), Pt(110) and Pt(111) surfaces

The coadsorption of Li and H atoms on Pt(001), Pt(110) and Pt(111) surfaces is studied using density functional theory with generalised gradient approximation. In all calculations Li, H and the two topmost layers of the metal were allowed to relax. At coverage of 0.25 mono-layer in a p(2×2) unit cel...

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Veröffentlicht in:	Physica. B, Condensed matter Condensed matter, 2012-02, Vol.407 (4), p.698-704
Hauptverfasser:	Saad, Farida, Zemirli, Mourad, Benakki, Mouloud, Bouarab, Said
Format:	Artikel
Sprache:	eng
Schlagworte:	Adsorption Approximation Close packed lattices Condensed matter Condensed matter: electronic structure, electrical, magnetic, and optical properties Condensed matter: structure, mechanical and thermal properties Density functional calculations Density functional theory Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures Exact sciences and technology Impurity and defect levels energy states of adsorbed species Lithium Mathematical analysis Physics Platinum Solid surfaces and solid-solid interfaces Surface and interface electron states Surface chemistry Surface double layers, schottky barriers, and work functions Surface structure and topography Surfaces and interfaces thin films and whiskers (structure and nonelectronic properties)
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Zusammenfassung:	The coadsorption of Li and H atoms on Pt(001), Pt(110) and Pt(111) surfaces is studied using density functional theory with generalised gradient approximation. In all calculations Li, H and the two topmost layers of the metal were allowed to relax. At coverage of 0.25 mono-layer in a p(2×2) unit cell, lithium adsorption at the hollow site for the three surfaces is favoured over top and bridge sites. The most favoured adsorption sites for H atom on the Pt(001) and Pt(110) surfaces are the top and bridge sites, while on Pt(111) surface the fcc site appears to be slightly favoured over the hcp site. The coadsorption of Li and atomic hydrogen shows that the interaction between the two adsorbates is stabilising when they are far from each other. The analysis of Li, H and Pt local density of states shows that Li strongly interacts with the Pt surfaces.
ISSN:	0921-4526 1873-2135
DOI:	10.1016/j.physb.2011.12.005