Harnessing Greenhouse Gases Absorption by Doped Fullerenes with Externally Oriented Electric Field
In this work, a theoretical investigation of the effects caused by the doping of C<sub>20</sub> with silicon (Si) atom as well as the adsorption of CO, CO<sub>2</sub> and N<sub>2</sub> gases to C<sub>20</sub> and C<sub>19</sub>Si fullerenes...
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| Format: | Article |
| Language: | English |
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MDPI AG
2022-05-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/27/9/2968 |
| _version_ | 1797503594553933824 |
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| author | Rodrigo A. Lemos Silva Daniel F. Scalabrini Machado Núbia Maria Nunes Rodrigues Heibbe C. B. de Oliveira Luciano Ribeiro Demétrio A. da Silva Filho |
| author_facet | Rodrigo A. Lemos Silva Daniel F. Scalabrini Machado Núbia Maria Nunes Rodrigues Heibbe C. B. de Oliveira Luciano Ribeiro Demétrio A. da Silva Filho |
| author_sort | Rodrigo A. Lemos Silva |
| collection | DOAJ |
| description | In this work, a theoretical investigation of the effects caused by the doping of C<sub>20</sub> with silicon (Si) atom as well as the adsorption of CO, CO<sub>2</sub> and N<sub>2</sub> gases to C<sub>20</sub> and C<sub>19</sub>Si fullerenes was carried out. In concordance with previous studies, it was found that the choice of the doping site can control the structural, electronic, and energetic characteristics of the C<sub>19</sub>Si system. The ability of C<sub>20</sub> and C<sub>19</sub>Si to adsorb CO, CO<sub>2</sub> and N<sub>2</sub> gas molecules was evaluated. In order to modulate the process of adsorption of these chemical species to C<sub>19</sub>Si, an externally oriented electric field was included in the theoretical calculations. It was observed that C<sub>19</sub>Si is highly selective with respect to CO adsorption. Upon the increase of the electric field intensity the adsorption energy was magnified correspondingly and that the interaction between CO and C<sub>19</sub>Si changes in nature from a physical adsorption to a partial covalent character interaction. |
| first_indexed | 2024-03-10T03:52:56Z |
| format | Article |
| id | doaj.art-a9e1a31da79644e7abfa8c8b75b5a955 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-10T03:52:56Z |
| publishDate | 2022-05-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-a9e1a31da79644e7abfa8c8b75b5a9552023-11-23T08:52:17ZengMDPI AGMolecules1420-30492022-05-01279296810.3390/molecules27092968Harnessing Greenhouse Gases Absorption by Doped Fullerenes with Externally Oriented Electric FieldRodrigo A. Lemos Silva0Daniel F. Scalabrini Machado1Núbia Maria Nunes Rodrigues2Heibbe C. B. de Oliveira3Luciano Ribeiro4Demétrio A. da Silva Filho5Institute of Physics, University of Brasília, Brasília 70919-970, BrazilLaboratório de Modelagem de Sistemas Complexos (LMSC), Instituto de Química, Universidade de Brasília, Brasília 70919-970, BrazilGrupo de Química Teórica e Estrutural de Anápolis, Campus de Ciências Exatas de Anápolis, Universidade Estadual de Goiás, Anápolis 75132-903, BrazilLaboratório de Estrutura Eletrônica e Dinâmica Molecular (LEEDMOL), Instituto de Química, Universidade Federal de Goiás, Goiânia 74001-970, BrazilGrupo de Química Teórica e Estrutural de Anápolis, Campus de Ciências Exatas de Anápolis, Universidade Estadual de Goiás, Anápolis 75132-903, BrazilInstitute of Physics, University of Brasília, Brasília 70919-970, BrazilIn this work, a theoretical investigation of the effects caused by the doping of C<sub>20</sub> with silicon (Si) atom as well as the adsorption of CO, CO<sub>2</sub> and N<sub>2</sub> gases to C<sub>20</sub> and C<sub>19</sub>Si fullerenes was carried out. In concordance with previous studies, it was found that the choice of the doping site can control the structural, electronic, and energetic characteristics of the C<sub>19</sub>Si system. The ability of C<sub>20</sub> and C<sub>19</sub>Si to adsorb CO, CO<sub>2</sub> and N<sub>2</sub> gas molecules was evaluated. In order to modulate the process of adsorption of these chemical species to C<sub>19</sub>Si, an externally oriented electric field was included in the theoretical calculations. It was observed that C<sub>19</sub>Si is highly selective with respect to CO adsorption. Upon the increase of the electric field intensity the adsorption energy was magnified correspondingly and that the interaction between CO and C<sub>19</sub>Si changes in nature from a physical adsorption to a partial covalent character interaction.https://www.mdpi.com/1420-3049/27/9/2968C<sub>20</sub> fullereneC<sub>19</sub>Sidopingexternal electric fieldcarbon monoxidesensor |
| spellingShingle | Rodrigo A. Lemos Silva Daniel F. Scalabrini Machado Núbia Maria Nunes Rodrigues Heibbe C. B. de Oliveira Luciano Ribeiro Demétrio A. da Silva Filho Harnessing Greenhouse Gases Absorption by Doped Fullerenes with Externally Oriented Electric Field Molecules C<sub>20</sub> fullerene C<sub>19</sub>Si doping external electric field carbon monoxide sensor |
| title | Harnessing Greenhouse Gases Absorption by Doped Fullerenes with Externally Oriented Electric Field |
| title_full | Harnessing Greenhouse Gases Absorption by Doped Fullerenes with Externally Oriented Electric Field |
| title_fullStr | Harnessing Greenhouse Gases Absorption by Doped Fullerenes with Externally Oriented Electric Field |
| title_full_unstemmed | Harnessing Greenhouse Gases Absorption by Doped Fullerenes with Externally Oriented Electric Field |
| title_short | Harnessing Greenhouse Gases Absorption by Doped Fullerenes with Externally Oriented Electric Field |
| title_sort | harnessing greenhouse gases absorption by doped fullerenes with externally oriented electric field |
| topic | C<sub>20</sub> fullerene C<sub>19</sub>Si doping external electric field carbon monoxide sensor |
| url | https://www.mdpi.com/1420-3049/27/9/2968 |
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