| DOI: | 10.1016/j.jcou.2016.12.012
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| Scopus记录号: | 2-s2.0-85013093673
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| 论文题名: | Ultra-high selective capture of CO2 on one-sided N-doped carbon nanoscrolls |
| 作者: | Li X.; Jin Y.; Xue Q.; Zhu L.; Xing W.; Zheng H.; Liu Z.
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| 刊名: | Journal of CO2 Utilization
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| ISSN: | 22129820
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| 出版年: | 2017
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| 卷: | 18 | | 语种: | 英语
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| 英文关键词: | Carbon nanoscrolls
; CO2 capture
; Flue gas
; Grand canonical Monte Carlo calculations
; Molecular dynamics simulations
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| Scopus关键词: | Doping (additives)
; Flue gases
; Flues
; Molecular dynamics
; Molecules
; Monte Carlo methods
; Nitrogen
; Atmospheric environment
; Carbon nanoscrolls
; Grand canonical Monte carlo
; Molecular dynamics simulations
; Quadrupole moments
; Self-assemble
; Strong interaction
; Ultra-high
; Carbon dioxide
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| 英文摘要: | Graphical abstract: One-sided N-CNS processes both excellent CO2 uptake and impressive CO2/N2 selectivity at atmospheric environment, which should be a promising sorbent for selective CO2 capture from flue gas. Using molecular dynamics simulations, we demonstrate that one-sided N-doped graphene can self-assemble into one-sided N-doped carbon nanoscrolls (N-CNS) at room temperature. Besides, the one-sided N-CNS shows excellent CO2 uptake and impressive CO2/N2 selectivity, for example, the one-sided N-CNS with 22.2wt% nitrogen has an ultra-high CO2 uptake of 18.21mmol/g with good CO2/N2 selectivity (∼63), and one-sided N-CNS with 12.6wt% nitrogen possesses a considerable CO2 uptake of 8.70mmol/g with excellent CO2/N2 selectivity (∼163) at 300K and 1bar. The high CO2 uptake is attributed to the strong interaction between one-sided N-CNS and CO2 molecules and its tunable space. Because one-sided N-CNS has greater interactions with CO2 molecules than N2 molecules, due to the quadrupole moment of CO2 molecules, it shows the impressive selectivity of CO2/N2. One-sided N-CNS with excellent CO2 uptake and impressive CO2/N2 selectivity should be a promising sorbent for selective CO2 capture from flue gas. © 2017 Elsevier Ltd. |
| 资助项目: | National Natural Science Foundation of China
; National Natural Science Foundation of China
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| Citation statistics: |
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| 资源类型: | 期刊论文
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| 标识符: | http://119.78.100.158/handle/2HF3EXSE/52788
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| Appears in Collections: | 影响、适应和脆弱性
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| Recommended Citation: | |
Li X.,Jin Y.,Xue Q.,et al. Ultra-high selective capture of CO2 on one-sided N-doped carbon nanoscrolls[J]. Journal of CO2 Utilization,2017-01-01,18
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