Hydrogen/Deuterium Adsorption and Absorption Properties On and In
Palladium Using a Combined Plane Wave and Localized Basis Set Method
Detailed information on the H/D isotope effects for adsorption on the
surface and absorption in the bulk is important for understanding the
nuclear quantum effect. To achieve this purpose, we developed a new
theoretical approach, namely, the combined plane wave and localized
basis set (CPLB) method. By using the multi-component quantum chemical
method, which takes into account the quantum effect of proton or
deuteron, with localized part in CPLB method, direct analysis of H/D
isotope effect about adsorption and absorption is achieved. In this
study, we performed a theoretical investigation of the H/D isotope
effects for adsorption on a Pd(111) surface and absorption in bulk Pd.
We clearly showed H/D isotope effect on geometry during adsorption and
absorption. Our developed CPLB approach is a powerful tool for analyzing
the quantum nature of H/D in surface, bulk, and inhomogeneous systems.