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-Reference-Cited by-同舟云学术

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

Published:2021 Issue:17 Volume:11 Page:10253-10257
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Sakagami Hiroki¹²³⁴^ORCID,Tachikawa Masanori⁵²³⁴^ORCID,Ishimoto Takayoshi¹²³⁴⁶^ORCID

Affiliation:

1. Graduate School of Nanobioscience

2. Yokohama City University

3. Yokohama 236-0027

4. Japan

5. Graduate School of Data Science

6. Department of Applied Chemistry

Abstract

Using our CPLB method, we elucidate that the adsorption distance and adsorption energy of CH₄ on the Rh(111) surface are shorter and larger than those of CD₄, which is in reasonable agreement with the corresponding H/D isotope trend in experiments.

Funder

Ministry of Education, Culture, Sports, Science and Technology

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2021/RA/D0RA10796D

Reference36 articles.

1. Combining theory and experiment in electrocatalysis: Insights into materials design

2. Improving the hydrogen oxidation reaction rate by promotion of hydroxyl adsorption

3. Hydrogen adsorption, absorption and diffusion on and in transition metal surfaces: A DFT study

4. Quantum Diffusion of H on Pt(111): Step Effects

5. CO2Reforming of CH4

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