DOI: 10.1016/j.jcou.2018.06.017
Scopus记录号: 2-s2.0-85049067752
论文题名: Li-modified nanoporous carbons for high-performance adsorption and separation of CO2 over N2: A combined DFT and GCMC computational study
作者: Liu X. ; Wei S. ; Zhou S. ; Wu Z. ; Wang M. ; Wang Z. ; Wang J. ; Lu X.
刊名: Journal of CO2 Utilization
ISSN: 22129820
出版年: 2018
卷: 26 起始页码: 588
结束页码: 594
语种: 英语
英文关键词: Carbon capture and separation
; Li dopant
; Nanoporous carbon
; Simulation and modeling
Scopus关键词: Adsorption
; Amorphous materials
; Carbon capture
; Carbon dioxide
; Chemical analysis
; Computation theory
; Density functional theory
; Doping (additives)
; Intelligent systems
; Monte Carlo methods
; Separation
; Adsorption capacities
; Computational studies
; Dynamic equilibrium state
; Grand canonical Monte Carlo simulation
; Li-dopants
; Nanoporous carbons
; Pore characteristics
; Simulation and modeling
; Lithium
英文摘要: We reported the construction and analysis of nanoporous carbons (NPCs) modified with 1, 2, 4 physical and 2, 4, 6 chemical Li dopants by using density functional theory and grand canonical Monte Carlo simulations. We found that Li-modified NPCs created conducive environments for CO2 adsorption and separation over N2, and chemical doping was superior to physical doping at the same doping number of Li. By calculating, we found that adsorption capacity and separation were determined according to the synergistic effect of pore characteristics, doping method, and quantity of Li. The saturated adsorption of CO2 follows the sequence Chem-6Li > Chem-4Li > Chem-2Li ≈ Phys-2Li > Phys-4Li > Phys-1Li > NPC. Among Li-modified NPCs at 298 K and dynamic equilibrium state, Chem-6Li exhibited the best CO2 adsorption capacity of ∼35 and selectivity of ∼200 over N2 with CO2/N2 ratios of 50:50 and 15:85. Our calculation results highlighted the potential of Li doping as an excellent candidate for improving NPCs in carbon capture and separation. © 2018 Elsevier Ltd. All rights reserved. Citation statistics:
资源类型: 期刊论文
标识符: http://119.78.100.158/handle/2HF3EXSE/111846
Appears in Collections: 气候减缓与适应
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作者单位: College of Science, China University of Petroleum, Qingdao, Shandong, 266580, China
Recommended Citation:
Liu X.,Wei S.,Zhou S.,et al. Li-modified nanoporous carbons for high-performance adsorption and separation of CO2 over N2: A combined DFT and GCMC computational study[J]. Journal of CO2 Utilization,2018-01-01,26