Electric field assisted activation of CO2 over P-doped graphene: A DFT study.

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/N2 mixture under the electric field due to the difference between the adsorption energies of CO2 and N2.