Harnessing Greenhouse Gases Absorption by Doped Fullerenes with Externally Oriented Electric Field

Molecules

Núbia Maria Nunes Rodrigues¹  Luciano Ribeiro¹  Rodrigo A. Lemos Silva²  Demétrio A. da Silva Filho²  Heibbe C. B. de Oliveira³  Daniel F. Scalabrini Machado⁴ 

[1] Grupo de Química Teórica e Estrutural de Anápolis, Campus de Ciências Exatas de Anápolis, Universidade Estadual de Goiás, Anápolis 75132-903, Brazil;Institute of Physics, University of Brasília, Brasília 70919-970, Brazil;Laboratório de Estrutura Eletrônica e Dinâmica Molecular (LEEDMOL), Instituto de Química, Universidade Federal de Goiás, Goiânia 74001-970, Brazil;Laboratório de Modelagem de Sistemas Complexos (LMSC), Instituto de Química, Universidade de Brasília, Brasília 70919-970, Brazil;

关键词: C₂₀ fullerene;    C₁₉Si;    doping;    external electric field;    carbon monoxide;    sensor;   

DOI  :  10.3390/molecules27092968

来源: DOAJ

【 摘 要 】

In this work, a theoretical investigation of the effects caused by the doping of C₂₀ with silicon (Si) atom as well as the adsorption of CO, CO₂ and N₂ gases to C₂₀ and C₁₉Si 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 C₁₉Si system. The ability of C₂₀ and C₁₉Si to adsorb CO, CO₂ and N₂ gas molecules was evaluated. In order to modulate the process of adsorption of these chemical species to C₁₉Si, an externally oriented electric field was included in the theoretical calculations. It was observed that C₁₉Si 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 C₁₉Si changes in nature from a physical adsorption to a partial covalent character interaction.

【 授权许可】

Unknown