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Hydrogen/Deuterium Adsorption and Absorption Properties On and In Palladium Using a Combined Plane Wave and Localized Basis Set Method
  • Hiroki Sakagami,
  • Masanori Tachikawa,
  • Takayoshi Ishimoto
Hiroki Sakagami
Yokohama City University
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Masanori Tachikawa
Yokohama-City University
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Takayoshi Ishimoto
Yokohama City University
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Peer review status:ACCEPTED

04 Mar 2020Submitted to International Journal of Quantum Chemistry
04 Mar 2020Submission Checks Completed
04 Mar 2020Assigned to Editor
06 Mar 2020Reviewer(s) Assigned
24 Mar 2020Review(s) Completed, Editorial Evaluation Pending
24 Mar 2020Editorial Decision: Revise Major
02 Apr 20201st Revision Received
02 Apr 2020Submission Checks Completed
02 Apr 2020Assigned to Editor
21 Apr 2020Reviewer(s) Assigned
30 Apr 2020Review(s) Completed, Editorial Evaluation Pending
01 May 2020Editorial Decision: Accept

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 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.