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 with silicon (Si) atom as well as the adsorption of CO, CO and N gases to C and C Si fullerenes was carried out. In concordance with previous studies, it was found that the choice of the doping site can control the st...

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Bibliographic Details
Published in:Molecules (Basel, Switzerland) Switzerland), 2022-05, Vol.27 (9), p.2968
Main Authors: Lemos Silva, Rodrigo A, Scalabrini Machado, Daniel F, Nunes Rodrigues, Núbia Maria, de Oliveira, Heibbe C B, Ribeiro, Luciano, da Silva Filho, Demétrio A
Format: Article
Language:English
Subjects:
Adsorption
C19Si
C20 fullerene
Carbon dioxide
Carbon monoxide
Chemical speciation
Doping
Electric fields
external electric field
Fullerenes
Gases
Greenhouse effect
Greenhouse gases
Investigations
sensor
Sensors
Software
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Summary:In this work, a theoretical investigation of the effects caused by the doping of C with silicon (Si) atom as well as the adsorption of CO, CO and N gases to C and C 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 Si system. The ability of C and C Si to adsorb CO, CO and N gas molecules was evaluated. In order to modulate the process of adsorption of these chemical species to C Si, an externally oriented electric field was included in the theoretical calculations. It was observed that C 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 Si changes in nature from a physical adsorption to a partial covalent character interaction.
ISSN:1420-3049
1420-3049
DOI:10.3390/molecules27092968