期刊
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
卷 90, 期 -, 页码 192-198出版社
ELSEVIER SCIENCE INC
DOI: 10.1016/j.jmgm.2019.05.008
关键词
CO2 capture; Graphene; Doping; Greenhouse effect; DFT
The aim of the present study is to investigate the possibility of using phosphorous-doped graphene (P-Gr) as an efficient and selective sorbent for capture and storage of CO2. Density functional theory calculations indicate that in the absence of the electric field, CO2 weakly interacts with the P atom of P-Gr. However, when an electric field of 0.013-0.020 au is applied, CO2 is strongly chemisorbed over P-Gr. Meanwhile, the chemisorbed CO2 can be easily released from the P-Gr surface as the electric field is removed. This indicates that the storage and release of CO2 may be controlled by applying an electric field in the range of 0.013-0.020 au. According to our results, P-Gr can selectively capture CO2 from a CO2/N-2 mixture under the electric field due to the difference between the adsorption energies of CO2 and N-2. (C) 2019 Elsevier Inc. All rights reserved.
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