Hydrogen Adsorption on Ru-Encapsulated, -Doped and -Supported Surfaces of C<sub>60</sub>

Hydrogen Adsorption on Ru-Encapsulated, -Doped and -Supported Surfaces of C<sub>60</sub>

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 f...

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Bibliographic Details
Main Authors: Navaratnarajah Kuganathan, Alexander Chroneos
Format: Article
Language:English
Published: MDPI AG 2020-08-01
Series:Surfaces
Subjects:
hydrogen
ruthenium
C<sub>60</sub>
DFT
adsorption
doping
Online Access:https://www.mdpi.com/2571-9637/3/3/30
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spelling doaj-0a5ca4889aa04d908c7d97905c7c8a1c2020-11-25T03:31:12ZengMDPI AGSurfaces2571-96372020-08-0133040842210.3390/surfaces3030030Hydrogen Adsorption on Ru-Encapsulated, -Doped and -Supported Surfaces of C<sub>60</sub>Navaratnarajah Kuganathan0Alexander Chroneos1Department of Materials, Imperial College London, London SW7 2AZ, UKFaculty of Engineering, Environment and Computing, Coventry University, Priory Street, Coventry CV1 5FB, UKHydrogen 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 C<sub>60</sub> are reported. The results show that adsorption on the pristine C<sub>60</sub> is exoergic and there is an enhancement in the adsorption upon encapsulation of a single Ru atom. The Ru-doped surface also adsorbs H<sub>2</sub> more strongly than the pristine surface, but its efficacy is slightly less than the Ru-encapsulated surface. The strongest adsorption is calculated for the C<sub>60</sub> surface supported with Ru.https://www.mdpi.com/2571-9637/3/3/30hydrogenrutheniumC<sub>60</sub>DFTadsorptiondoping
collection DOAJ
language English
format Article
sources DOAJ
author Navaratnarajah Kuganathan
Alexander Chroneos
spellingShingle Navaratnarajah Kuganathan
Alexander Chroneos
Hydrogen Adsorption on Ru-Encapsulated, -Doped and -Supported Surfaces of C<sub>60</sub>
Surfaces
hydrogen
ruthenium
C<sub>60</sub>
DFT
adsorption
doping
author_facet Navaratnarajah Kuganathan
Alexander Chroneos
author_sort Navaratnarajah Kuganathan
title Hydrogen Adsorption on Ru-Encapsulated, -Doped and -Supported Surfaces of C<sub>60</sub>
title_short Hydrogen Adsorption on Ru-Encapsulated, -Doped and -Supported Surfaces of C<sub>60</sub>
title_full Hydrogen Adsorption on Ru-Encapsulated, -Doped and -Supported Surfaces of C<sub>60</sub>
title_fullStr Hydrogen Adsorption on Ru-Encapsulated, -Doped and -Supported Surfaces of C<sub>60</sub>
title_full_unstemmed Hydrogen Adsorption on Ru-Encapsulated, -Doped and -Supported Surfaces of C<sub>60</sub>
title_sort hydrogen adsorption on ru-encapsulated, -doped and -supported surfaces of c<sub>60</sub>
publisher MDPI AG
series Surfaces
issn 2571-9637
publishDate 2020-08-01
description 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 C<sub>60</sub> are reported. The results show that adsorption on the pristine C<sub>60</sub> is exoergic and there is an enhancement in the adsorption upon encapsulation of a single Ru atom. The Ru-doped surface also adsorbs H<sub>2</sub> more strongly than the pristine surface, but its efficacy is slightly less than the Ru-encapsulated surface. The strongest adsorption is calculated for the C<sub>60</sub> surface supported with Ru.
topic hydrogen
ruthenium
C<sub>60</sub>
DFT
adsorption
doping
url https://www.mdpi.com/2571-9637/3/3/30
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AT alexanderchroneos hydrogenadsorptiononruencapsulateddopedandsupportedsurfacesofcsub60sub
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