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\begin{document}

\title{Hydrogen/Deuterium Adsorption and Absorption Properties On and In
Palladium Using a Combined Plane Wave and Localized Basis Set Method}



\author[1]{Hiroki Sakagami}%
\author[2]{Masanori Tachikawa}%
\author[1]{Takayoshi Ishimoto}%
\affil[1]{Yokohama City University}%
\affil[2]{Yokohama-City University}%


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  \date{March 13, 2025}


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\begin{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.%
\end{abstract}%



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\textbf{Hosted file}

\verb`IJQC-Ishimoto.docx`  available at \url{https://authorea.com/users/301846/articles/431736-hydrogen-deuterium-adsorption-and-absorption-properties-on-and-in-palladium-using-a-combined-plane-wave-and-localized-basis-set-method}

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