Hydrogen Adsorption on Ru-Encapsulated, -Doped and -Supported Surfaces of C60

Navaratnarajah Kuganathan; Alexander Chroneos

doi:10.3390/surfaces3030030

Hydrogen Adsorption on Ru-Encapsulated, -Doped and -Supported Surfaces of C60

Navaratnarajah Kuganathan
, Alexander Chroneos

Imperial College London

Research output: Contribution to journal › Article › peer-review

5 Citations (Scopus)

54 Downloads (Pure)

Abstract

Hydrogen is considered as one of the promising clean energy sources for future applications including transportation. Nevertheless, the development of materials for its storage is challenging particularly as a fuel in vehicular transport. In the present study, density functional theory simulations for hydrogen adsorption on the surfaces of pristine, Ru-encapsulated, -doped and -supported C60 are reported. The results show that adsorption on the pristine C60 is exoergic and there is an enhancement in the adsorption upon encapsulation of a single Ru atom. The Ru-doped surface also adsorbs H2 more strongly than the pristine surface, but its efficacy is slightly less than the Ru-encapsulated surface. The strongest adsorption is calculated for the C60 surface supported with Ru.

Original language	English
Pages (from-to)	408-422
Number of pages	15
Journal	Surfaces
Volume	3
DOIs	https://doi.org/10.3390/surfaces3030030
Publication status	Published - 19 Aug 2020

Bibliographical note

© 2020 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).

Keywords

hydrogen
ruthenium
C60
DFT
adsorption
doping

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PublishedFinal published version, 3.51 MBLicence: CC BY-ND

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title = "Hydrogen Adsorption on Ru-Encapsulated, -Doped and -Supported Surfaces of C60",

abstract = "Hydrogen is considered as one of the promising clean energy sources for future applications including transportation. Nevertheless, the development of materials for its storage is challenging particularly as a fuel in vehicular transport. In the present study, density functional theory simulations for hydrogen adsorption on the surfaces of pristine, Ru-encapsulated, -doped and -supported C60 are reported. The results show that adsorption on the pristine C60 is exoergic and there is an enhancement in the adsorption upon encapsulation of a single Ru atom. The Ru-doped surface also adsorbs H2 more strongly than the pristine surface, but its efficacy is slightly less than the Ru-encapsulated surface. The strongest adsorption is calculated for the C60 surface supported with Ru. ",

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T1 - Hydrogen Adsorption on Ru-Encapsulated, -Doped and -Supported Surfaces of C60

AU - Kuganathan, Navaratnarajah

AU - Chroneos, Alexander

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N2 - Hydrogen is considered as one of the promising clean energy sources for future applications including transportation. Nevertheless, the development of materials for its storage is challenging particularly as a fuel in vehicular transport. In the present study, density functional theory simulations for hydrogen adsorption on the surfaces of pristine, Ru-encapsulated, -doped and -supported C60 are reported. The results show that adsorption on the pristine C60 is exoergic and there is an enhancement in the adsorption upon encapsulation of a single Ru atom. The Ru-doped surface also adsorbs H2 more strongly than the pristine surface, but its efficacy is slightly less than the Ru-encapsulated surface. The strongest adsorption is calculated for the C60 surface supported with Ru.

AB - Hydrogen is considered as one of the promising clean energy sources for future applications including transportation. Nevertheless, the development of materials for its storage is challenging particularly as a fuel in vehicular transport. In the present study, density functional theory simulations for hydrogen adsorption on the surfaces of pristine, Ru-encapsulated, -doped and -supported C60 are reported. The results show that adsorption on the pristine C60 is exoergic and there is an enhancement in the adsorption upon encapsulation of a single Ru atom. The Ru-doped surface also adsorbs H2 more strongly than the pristine surface, but its efficacy is slightly less than the Ru-encapsulated surface. The strongest adsorption is calculated for the C60 surface supported with Ru.

KW - hydrogen

KW - ruthenium

KW - C60

KW - DFT

KW - adsorption

KW - doping

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JO - Surfaces

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ER -

Hydrogen Adsorption on Ru-Encapsulated, -Doped and -Supported Surfaces of C60

Abstract

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Keywords

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