Calculations of the Potential Energy Surface for a Water Molecule Dissociation on the Pt (111) Surface

Abstract

We present a density functional theory (DFT) study of the dissociation pathway of monomeric H2O into adsorbed hydroxyl (OHads) and hydrogen (Hads) on the Pt(111) surface. Here we consider the Langmuir-Hinshelwood process of adsorbed monomeric H2O, which is then dissociated on the surface model. By calculating potential energy surfaces (PESs), we examine the proposed pathways to determine the most likely ones. The results show that the activation energies of two reaction pathways are comparable within the experimental and theoretical results. This study should provide information to understand the mechanism of H2O dissociation on the Pt(111) surface.