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
Descripción
Sumario: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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