Molecular simulation on carbon dioxide capture performance for carbons doped with various elements

Among the different types of CO_(2)capture technologies for post-combustion,sorption CO_(2)capture technology with carbon-based sorbents have been extensively explored with the purpose of enhancing their sorption perfor-mance by doping hetero elements due to the rapid reaction kinetics and low costs.Herein,sorption capacity and selectivity for CO_(2)and N 2 on carbon-based sorbents doped with elements such as nitrogen,sulfur,phosphorus,and boron,are evaluated and compared using the grand canonical Monte Carlo(GCMC)method,the universal force field(UFF),and transferable potentials for phase equilibria(TraPPE).The sorption capacities of N-doped porous carbons(PCs)at 50℃were 76.1%,70.7%,50.6%,and 35.7%higher than those of pure PCs,S-doped PCs,P-doped PCs,and B-doped PCs,respectively.Its sorption selectivity at 50℃was approximately 14.0,nearly twice that of pure PCs or other hetero-element-doped PCs.The N-doped PCs showed the largest sorption heat at 50℃among all the PCs,approximately 20.6 kJ·mol^(−1),which was 9.7%−25.5%higher than that of the pure PCs under post-combustion conditions.Additionally,with the product purity of 41.7 vol.%−75.9 vol.%for vacuum pressure swing sorption,and 53.4 vol.%−83.6 vol.%for temperature swing sorption,the latter is more suitable for post-combustion conditions than pressure-swing sorption.