Density Functional Theory Study of Hydrogen Electroadsorption on the Pt(110) surfaces

Abstract

The hydrogen adsorption on the Pt(110) and Pt(110)-(1x2) electrode surfaces has been investigated. To gain insight into detailed atomistic picture on the equilibrium coverage and structure, we have constructed a lattice gas model by determining the on-site energy and the interaction parameters using the first principles total-energy calculation. Therein atop, fcc, short bridge, long bridge and R, T, F, F’ sites for H/Pt(110) and H/Pt(110)-(1x2) are covered by hydrogen atoms under various coverage conditions 0 ML < θ < 1 ML and the total-energy calculations are done for the (1x1) and (1x2) cells. The surface of (1×2) and (1×1) lateral unit cells. The convergence property with respect to the number of Pt layers and the k-point mesh are found. The comparison between different surface types are done. By comparing the calculated results with two different theoretical simulated data, SIESTA and VASP, we found good agreement between them.