writer：X. Q. Lu,* M. M. Zhang, D. L. Jin, Y. Dang, S. N. Zhou, S. X. Wei, H. Y. Zhu, L. M. Zhao
keywords：Boron Nitride,Porous materials,Microstructure Simulation and modeling,Carbon capture and separation
source：期刊
specific source：Mater. Lett.
Issue time：2015年

Competitive adsorption of CO2/CH4 mixture in porous boron nitride (BN) materials with seven nanosheet sizes has been investigated by density functional theory (DFT) and grand canonical Monte Carlo (GCMC) simulations. BN nanomaterials can create conducive environments for gas adsorption, in which BN-24 exhibits the highest adsorption capacity of CO2 and CH4, while BN-54 has the best selectivity of CO2 over CH4 due to the cooperative effect of pore physical characteristics and electrostatic interactions. The increase of temperature has a negative effect on the adsorption capacity and selectivity, and the selectivity of CO2 over CH4 decreases sharply at low pressure and then tends to be constant with the increase of

pressure. Our results highlight the potential of porous BN nanomaterials as an excellent candidate for carbon capture and separation.