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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| Format: | Article |
| Language: | English |
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MDPI AG
2020-08-01
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| Series: | Surfaces |
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| Online Access: | https://www.mdpi.com/2571-9637/3/3/30 |
| _version_ | 1797557185856667648 |
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| author | Navaratnarajah Kuganathan Alexander Chroneos |
| author_facet | Navaratnarajah Kuganathan Alexander Chroneos |
| author_sort | Navaratnarajah Kuganathan |
| collection | DOAJ |
| 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. |
| first_indexed | 2024-03-10T17:13:47Z |
| format | Article |
| id | doaj.art-0a5ca4889aa04d908c7d97905c7c8a1c |
| institution | Directory Open Access Journal |
| issn | 2571-9637 |
| language | English |
| last_indexed | 2024-03-10T17:13:47Z |
| publishDate | 2020-08-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Surfaces |
| spelling | doaj.art-0a5ca4889aa04d908c7d97905c7c8a1c2023-11-20T10:34:00ZengMDPI AGSurfaces2571-96372020-08-013340842210.3390/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 |
| 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 |
| title | 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_short | 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 |
| topic | hydrogen ruthenium C<sub>60</sub> DFT adsorption doping |
| url | https://www.mdpi.com/2571-9637/3/3/30 |
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