The nature of the hydrogen interaction on the unreconstructed platinum (110) surface: ab-initio study

Abstract

Abstract The theoretical description of the interaction of the hydrogen atoms on the unreconstructed platinum surface Pt(110) was studied within the density functional theory (DFT) calculation. The most stable sites of the adsorbed hydrogen atom on the surface were confirmed: the H atom on the short bridge site (B), and the H atom on the top site (T). By performing the Monte Carlo (MC) simulation for the obtained gas model parameterized by the DFT method, the abundance of B over T was presented. The 5% underestimation of the hydrogen interaction energy in this work compared with the Cyclic Voltammetry experiment was shown. It can be caused by the omission of the hydration effect in the simulation calculation.