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.

中文翻译：

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平面波和局域基集相结合的方法在钯上以及在钯中的氢/氘吸附和吸收特性

有关H / D同位素在表面吸附和在主体中吸收的同位素效应的详细信息对于理解核量子效应很重要。为了实现这一目标，我们开发了一种新的理论方法，即平面波和局部基集（CPLB）的组合方法。通过使用考虑了质子或氘核的量子效应的多组分量子化学方法，结合CPLB方法的局部化，可以直接分析H / D同位素效应对吸附和吸收的影响。在这项研究中，我们对H / D同位素对Pd（111）表面的吸附和Pd的吸收进行了理论研究。我们清楚地显示了H / D同位素在吸附和吸收过程中对几何结构的影响。