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 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.