Adsorption
; Fluorine
; Gas adsorption
; Molecules
; Monte Carlo methods
; Adsorption energies
; Carbon nanoscrolls
; CO2 capture
; Fluorine doping
; Grand canonical Monte carlo
; Carbon dioxide
英文摘要:
Carbon nanoscrolls have shown great potential in gas adsorption and storage. In this paper, a feasible method for synthesizing one-sided fluorine doped carbon nanoscroll (F-CNS) is proposed, and the adsorption behavior of CO2, CO and C2H2 on one-sided F-CNS has been firstly investigated via Grand Canonical Monte Carlo calculations. It is demonstrated that the one-sided F-CNS possesses outstanding CO2 uptake with good CO2/CO and CO2/C2H2 selectivity compared with pristine CNS. Specially, at 300 K and 1 bar, one-sided F-CNS shows a CO2 uptake of 68.87 mmol/mol and CO uptake of 12.09 mmol/mol, which is much higher than those of CO2 (16.6 mmol/mol) and CO (6.02 mmol/mol) for pristine CNS. Furthermore, our results demonstrate that the excellent selective CO2 adsorption capacity of one-sided F-CNS is owing to its stronger interactions with CO2 molecules than CO and C2H2 molecules. Our research suggests that one-sided F-CNS is a promising candidate for high selective CO2 capture.