DOI: 10.1016/j.jcou.2018.05.017
Scopus记录号: 2-s2.0-85047610632
论文题名: Charge controlled switchable CO2/N2 separation for g-C10N9 membrane: Insights from molecular dynamics simulations
作者: Chang X. ; Zhu L. ; Xue Q. ; Li X. ; Guo T. ; Li X. ; Ma M.
刊名: Journal of CO2 Utilization
ISSN: 22129820
出版年: 2018
卷: 26 起始页码: 294
结束页码: 301
语种: 英语
英文关键词: Charge control
; CO2/N2 separation
; g-C10N9 membrane
; Molecular dynamics simulations
; Selectivity
Scopus关键词: Binding energy
; Carbon dioxide
; Catalyst selectivity
; Charge density
; Molecular dynamics
; Molecules
; Pore size
; Separation
; Charge control
; Charge-controlled
; Large pore size
; Membrane charge
; Molecular dynamics simulations
; Negatively charged
; Positively charged
; Separation performance
; Membranes
英文摘要: Using molecular dynamics simulations, we theoretically demonstrate that the CO2/N2 separation performance of g-C10N9 membrane can be controlled by introducing different charges into this membrane. It is found that neutrally charged g-C10N9 membrane is non-selective for CO2/N2 separation resulting from its large pore size. However, positively charged g-C10N9 membrane with charge density of 88 × 1013 e/cm2 exhibits 100% N2/CO2 selectivity, and the CO2/N2 selectivity of negatively charged g-C10N9 membrane with charge density of -60 × 1013 e/cm2 is more than four times higher than that of neutrally charged g-C10N9 membrane. Furthermore, it is shown that the CO2/N2 separation performance of charged g-C10N9 membrane is influenced by the number of CO2 molecules blocking at the pores and the binding energy between CO2 molecules and charged g-C10N9 membrane, which are determined by positive or negative membrane charge and charge density. Our results manifest that charge control is an excellent method for g-C10N9 membrane to realize switchable CO2/N2 separation. © 2018 Published by Elsevier Ltd. Citation statistics:
资源类型: 期刊论文
标识符: http://119.78.100.158/handle/2HF3EXSE/111853
Appears in Collections: 气候减缓与适应
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作者单位: State Key Laboratory of Heavy Oil Processing, China University of Petroleum, Qingdao, Shandong, 266580, China; College of Science, China University of Petroleum, Qingdao, Shandong, 266580, China; Materials for Energy Conversion and Storage (MECS), Department of Chemical Engineering, Netherlands
Recommended Citation:
Chang X.,Zhu L.,Xue Q.,et al. Charge controlled switchable CO2/N2 separation for g-C10N9 membrane: Insights from molecular dynamics simulations[J]. Journal of CO2 Utilization,2018-01-01,26