Electric field assisted activation of CO 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 CO. Density functional theory calculations indicate that in the absence of the electric field, CO weakly interacts with the P atom of P-Gr. However, when an electric field of 0.013-0.020 au is applied, CO is strongly chemisorbed over P-Gr. Meanwhile, the chemisorbed CO can be easily released from the P-Gr surface as the electric field is removed. This indicates that the storage and release of CO 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 CO from a CO/N mixture under the electric field due to the difference between the adsorption energies of CO and N.