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Hydrogen/deuterium adsorption and absorption properties on and in palladium using a combined plane wave and localized basis set method |
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| Authors: | Hiroki Sakagami Masanori Tachikawa Takayoshi Ishimoto |
| Affiliation: | 1. Graduate School of Nanobioscience, Yokohama City University, Yokohama, Japan Contribution: Formal analysis, Investigation, Methodology, Resources, Validation, Writing - original draft;2. Graduate School of Nanobioscience, Yokohama City University, Yokohama, Japan Contribution: Data curation, Investigation, Methodology, Supervision, Writing - review & editing;3. Graduate School of Nanobioscience, Yokohama City University, Yokohama, Japan |
| Abstract: | 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, we developed a new theoretical approach, namely, the combined plane wave and localized basis set (CPLB) method. By using the multicomponent quantum chemical method, which takes into account the quantum effect of a proton or deuteron, with the localized part of the CPLB method, direct analysis of the H/D isotope effect about adsorption and absorption is carried out. 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 an 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. |
| Keywords: | CPLB method H/D isotope effect inhomogeneous structure metal-hydrogen interaction nuclear quantum effect |