期刊
MATERIALS LETTERS
卷 161, 期 -, 页码 545-548出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.matlet.2015.09.036
关键词
Boron Nitride; Porous materials; Microstructure; Simulation and modeling; Carbon capture and separation
资金
- NSFC [21303266]
- Promotive Research Fund for Excellent Young and Middle-aged Scientists of Shandong Province [BS2013CL031]
- PetroChina Innovation Foundation [2013D-5006-0406]
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. (C) 2015 Elsevier B.V. All rights reserved.
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