Computational analysis of H/D isotope effect on adsorption of water and its dissociated species on Pt(111) surface

To understand the mechanism of H–D exchange reaction for synthesizing various deuterium-labeled molecules on heterogeneous metal catalysts as a first step, we analyzed effects H/D isotopes adsorption H2O/D2O and their dissociated OH/OD species Pt(111) surface. We applied combined plane-wave localized basis set method developed by us to directly treat electronic structures surface adsorbed region nuclear quantum effect H D. The results showed that energies D-compounds Pt were larger than those H-compounds. This is in keeping with experimental observations. difference distance between adsorbates induced isotope depends bonding characteristics. While D2O was longer H2O case, D atom shorter atom. report geometrical differences based systematic analysis water its species.