Ultra-high selective capture of CO2 on one-sided N-doped carbon nanoscrolls

Using molecular dynamics simulations, we demonstrate that one-sided N-doped graphene can self-assemble into one-sided N-doped carbon nanoscrolls (N-CNS) at room temperature. Besides, the one-sided N-CNS shows excellent CO2 uptake and impressive CO2/N-2 selectivity, for example, the one-sided N-CNS with 22.2 wt% nitrogen has an ultra-high CO2 uptake of 18.21 mmol/g with good CO2/N-2 selectivity (similar to 63), and one-sided N-CNS with 12.6 wt% nitrogen possesses a considerable CO2 uptake of 8.70 mmol/g with excellent CO2/N-2 selectivity (similar to 163) at 300 K and 1 bar. The high CO2 uptake is attributed to the strong interaction between one-sided N-CNS and CO2 molecules and its tunable space. Because one-sided N-CNS has greater interactions with CO2 molecules than N-2 molecules, due to the quadrupole moment of CO2 molecules, it shows the impressive selectivity of CO2/N-2. One-sided N-CNS with excellent CO2 uptake and impressive CO2/N-2 selectivity should be a promising sorbent for selective CO2 capture from flue gas. (C) 2017 Elsevier Ltd. All rights reserved.