Theoretical study of the H/D isotope effect of CH(4)/CD(4) adsorption on a Rh(111) surface using a combined plane wave and localized basis sets method

We analysed the H/D isotope effect of CH(4)/CD(4) 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....

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Detalles Bibliográficos
Autores principales: Sakagami, Hiroki, Tachikawa, Masanori, Ishimoto, Takayoshi
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2021
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8696195/
https://www.ncbi.nlm.nih.gov/pubmed/35423504
http://dx.doi.org/10.1039/d0ra10796d
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author Sakagami, Hiroki
Tachikawa, Masanori
Ishimoto, Takayoshi
author_facet Sakagami, Hiroki
Tachikawa, Masanori
Ishimoto, Takayoshi
author_sort Sakagami, Hiroki
collection PubMed
description We analysed the H/D isotope effect of CH(4)/CD(4) 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 CD(4) were larger and lower than those of CH(4), 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.
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spelling pubmed-86961952022-04-13 Theoretical study of the H/D isotope effect of CH(4)/CD(4) adsorption on a Rh(111) surface using a combined plane wave and localized basis sets method Sakagami, Hiroki Tachikawa, Masanori Ishimoto, Takayoshi RSC Adv Chemistry We analysed the H/D isotope effect of CH(4)/CD(4) 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 CD(4) were larger and lower than those of CH(4), 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. The Royal Society of Chemistry 2021-03-10 /pmc/articles/PMC8696195/ /pubmed/35423504 http://dx.doi.org/10.1039/d0ra10796d Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by/3.0/
spellingShingle Chemistry
Sakagami, Hiroki
Tachikawa, Masanori
Ishimoto, Takayoshi
Theoretical study of the H/D isotope effect of CH(4)/CD(4) adsorption on a Rh(111) surface using a combined plane wave and localized basis sets method
title Theoretical study of the H/D isotope effect of CH(4)/CD(4) adsorption on a Rh(111) surface using a combined plane wave and localized basis sets method
title_full Theoretical study of the H/D isotope effect of CH(4)/CD(4) adsorption on a Rh(111) surface using a combined plane wave and localized basis sets method
title_fullStr Theoretical study of the H/D isotope effect of CH(4)/CD(4) adsorption on a Rh(111) surface using a combined plane wave and localized basis sets method
title_full_unstemmed Theoretical study of the H/D isotope effect of CH(4)/CD(4) adsorption on a Rh(111) surface using a combined plane wave and localized basis sets method
title_short Theoretical study of the H/D isotope effect of CH(4)/CD(4) adsorption on a Rh(111) surface using a combined plane wave and localized basis sets method
title_sort theoretical study of the h/d isotope effect of ch(4)/cd(4) adsorption on a rh(111) surface using a combined plane wave and localized basis sets method
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8696195/
https://www.ncbi.nlm.nih.gov/pubmed/35423504
http://dx.doi.org/10.1039/d0ra10796d
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AT tachikawamasanori theoreticalstudyofthehdisotopeeffectofch4cd4adsorptiononarh111surfaceusingacombinedplanewaveandlocalizedbasissetsmethod
AT ishimototakayoshi theoreticalstudyofthehdisotopeeffectofch4cd4adsorptiononarh111surfaceusingacombinedplanewaveandlocalizedbasissetsmethod

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