Issue 17, 2021

Theoretical study of the H/D isotope effect of CH4/CD4 adsorption on a Rh(111) surface using a combined plane wave and localized basis sets method

Abstract

We analysed the H/D isotope effect of CH4/CD4 adsorption on a Rh(111) surface using our combined plane wave and localized basis sets method, that we proposed for the consideration of delocalized electrons on a surface and the quantum effect of protons (deuterons) in metal–molecule interactions. We observed that the adsorption distance and energy of CD4 were larger and lower than those of CH4, respectively. This is in reasonable agreement with the corresponding experimental results of cyclohexane adsorption. We clearly found that the trend of the H/D isotope effect in the geometrical and energetic difference was similar to that of the hydrogen-bonded systems.

Graphical abstract: Theoretical study of the H/D isotope effect of CH4/CD4 adsorption on a Rh(111) surface using a combined plane wave and localized basis sets method

Article information

Article type
Paper
Submitted
24 Dec 2020
Accepted
01 Mar 2021
First published
10 Mar 2021
This article is Open Access
Creative Commons BY license

RSC Adv., 2021,11, 10253-10257

Theoretical study of the H/D isotope effect of CH4/CD4 adsorption on a Rh(111) surface using a combined plane wave and localized basis sets method

H. Sakagami, M. Tachikawa and T. Ishimoto, RSC Adv., 2021, 11, 10253 DOI: 10.1039/D0RA10796D

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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