Activation of CO<sub>2</sub> on the Surfaces of Bare, Ti-Adsorbed and Ti-Doped C<sub>60</sub>
There is a growing interest in finding a suitable catalyst for the adsorption and activation of CO<sub>2</sub> molecules to minimize the effect of global warming. In this study, density functional theory-based simulations are employed to examine the adsorption and activation of a CO<s...
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| Format: | Article |
| Language: | English |
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MDPI AG
2022-03-01
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| Series: | Fuels |
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| Online Access: | https://www.mdpi.com/2673-3994/3/1/11 |
| _version_ | 1797471534874361856 |
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| author | Navaratnarajah Kuganathan |
| author_facet | Navaratnarajah Kuganathan |
| author_sort | Navaratnarajah Kuganathan |
| collection | DOAJ |
| description | There is a growing interest in finding a suitable catalyst for the adsorption and activation of CO<sub>2</sub> molecules to minimize the effect of global warming. In this study, density functional theory-based simulations are employed to examine the adsorption and activation of a CO<sub>2</sub> molecule on the pure, Ti-supported and Ti-doped surfaces of C<sub>60</sub>. The adsorption on the pure surface is very week. Adsorption becomes significant on the Ti-supported C<sub>60</sub> surface together with significant activation. Such strong adsorption is evidenced by the significant charge transfer between Ti and C<sub>60</sub>. The Ti-doped C<sub>60</sub> surface adsorbs weakly, but the activation is not significant. |
| first_indexed | 2024-03-09T19:49:34Z |
| format | Article |
| id | doaj.art-b962f05148904fffb5a190ffd05c5905 |
| institution | Directory Open Access Journal |
| issn | 2673-3994 |
| language | English |
| last_indexed | 2024-03-09T19:49:34Z |
| publishDate | 2022-03-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Fuels |
| spelling | doaj.art-b962f05148904fffb5a190ffd05c59052023-11-24T01:15:05ZengMDPI AGFuels2673-39942022-03-013117618310.3390/fuels3010011Activation of CO<sub>2</sub> on the Surfaces of Bare, Ti-Adsorbed and Ti-Doped C<sub>60</sub>Navaratnarajah Kuganathan0Department of Materials, Imperial College London, London SW7 2AZ, UKThere is a growing interest in finding a suitable catalyst for the adsorption and activation of CO<sub>2</sub> molecules to minimize the effect of global warming. In this study, density functional theory-based simulations are employed to examine the adsorption and activation of a CO<sub>2</sub> molecule on the pure, Ti-supported and Ti-doped surfaces of C<sub>60</sub>. The adsorption on the pure surface is very week. Adsorption becomes significant on the Ti-supported C<sub>60</sub> surface together with significant activation. Such strong adsorption is evidenced by the significant charge transfer between Ti and C<sub>60</sub>. The Ti-doped C<sub>60</sub> surface adsorbs weakly, but the activation is not significant.https://www.mdpi.com/2673-3994/3/1/11activationDFTdopingC<sub>60</sub>adsorptioncharge transfer |
| spellingShingle | Navaratnarajah Kuganathan Activation of CO<sub>2</sub> on the Surfaces of Bare, Ti-Adsorbed and Ti-Doped C<sub>60</sub> Fuels activation DFT doping C<sub>60</sub> adsorption charge transfer |
| title | Activation of CO<sub>2</sub> on the Surfaces of Bare, Ti-Adsorbed and Ti-Doped C<sub>60</sub> |
| title_full | Activation of CO<sub>2</sub> on the Surfaces of Bare, Ti-Adsorbed and Ti-Doped C<sub>60</sub> |
| title_fullStr | Activation of CO<sub>2</sub> on the Surfaces of Bare, Ti-Adsorbed and Ti-Doped C<sub>60</sub> |
| title_full_unstemmed | Activation of CO<sub>2</sub> on the Surfaces of Bare, Ti-Adsorbed and Ti-Doped C<sub>60</sub> |
| title_short | Activation of CO<sub>2</sub> on the Surfaces of Bare, Ti-Adsorbed and Ti-Doped C<sub>60</sub> |
| title_sort | activation of co sub 2 sub on the surfaces of bare ti adsorbed and ti doped c sub 60 sub |
| topic | activation DFT doping C<sub>60</sub> adsorption charge transfer |
| url | https://www.mdpi.com/2673-3994/3/1/11 |
| work_keys_str_mv | AT navaratnarajahkuganathan activationofcosub2subonthesurfacesofbaretiadsorbedandtidopedcsub60sub |