A computational study to design zeolite-templated carbon materials with high performance for CO2/N2 separation

doi:10.1016/j.micromeso.2019.109947

	A computational study to design zeolite-templated carbon materials with high performance for CO2/N2 separation
	Cui, Jing; Zhang, Kexin; Zhang, Xiangyu; Lee, Yongjin
	2020-03-15
发表期刊	MICROPOROUS AND MESOPOROUS MATERIALS (IF:4.8[JCR-2023],4.7[5-Year])
ISSN	1387-1811
EISSN	1873-3093
卷号	295 期号:109947 页码:1-6
发表状态	已发表
DOI	10.1016/j.micromeso.2019.109947
摘要	A comprehensive computational study was performed to develop zeolite-templated carbon (ZTC) materials for efficient carbon dioxide (CO2) and nitrogen (N2) separation. From the previously reported ZTC structure library, our screening based on the grand canonical Monte Carlo simulations identified the types of top ZTCs having high selectivity (SCO2/N2) of CO2 over N2. A detailed investigation about pore structure-property relationship elucidated that high SCO2/N2 is attributed to the strong confinement effect on CO2 gas molecules in small pores. Furthermore, with an attempt to further improve SCO2/N2, we investigated two approaches which are nitrogen doping and ionic liquid incorporation. Our simulations predicted that nitrogen-doped or ionic liquid incorporated ZTCs exhibited enhanced SCO2/N2, due to strong interaction between CO2 and negatively charged nitrogen atom or anions in ionic liquid, respectively. While both approaches have provided promises in upgrading ZTCs for high SCO2/N2, observation of the exceptional cases which showed insignificant changes in SCO2/N2 suggested that design strategy might be altered in accordance with the structural feature of ZTC, representatively, pore topology. Our case study for ZTC-IRR demonstrates that a strategy devised with a deep understanding of pore topology can significantly improve SCO2/N2 of ZTC. © 2019
关键词	Carbon capture Doping (additives) Ionic liquids Monte Carlo methods Nitrogen Pore structure Topology ZeolitesComputational studies Grand canonical Monte Carlo simulation Molecular simulations Negatively charged Nitrogen-doping Strong confinement Structure property relationships Zeolite templated carbons Zeolite templated carbon Molecular simulation Nitrogen doping Ionic liquid
收录类别	SCI ; SCIE ; EI
WOS研究方向	Chemistry ; Science & Technology - Other Topics ; Materials Science
WOS类目	Chemistry, Applied ; Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS记录号	WOS:000510948000024
出版者	Elsevier B.V., Netherlands
EI主题词	Carbon dioxide
WOS关键词	METAL-ORGANIC FRAMEWORKS ; EFFICIENT CO2 ADSORPTION ; IONIC LIQUID-MEMBRANES ; CAPTURE PERFORMANCE ; DIOXIDE CAPTURE ; GAS SEPARATION ; POROUS CARBONS ; SURFACE-AREA ; CAPACITY ; VAPOR
原始文献类型	Article
引用统计	被引频次：14[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	https://kms.shanghaitech.edu.cn/handle/2MSLDSTB/124547
专题	物质科学与技术学院_硕士生物质科学与技术学院_PI研究组_yongjin lee组物质科学与技术学院_博士生
通讯作者	Lee, Yongjin
作者单位	School of Physical Science and Technology, ShanghaiTech University, Shanghai; 201210, China
第一作者单位	物质科学与技术学院
通讯作者单位	物质科学与技术学院
第一作者的第一单位	物质科学与技术学院
推荐引用方式 GB/T 7714	Cui, Jing,Zhang, Kexin,Zhang, Xiangyu,et al. A computational study to design zeolite-templated carbon materials with high performance for CO2/N2 separation[J]. MICROPOROUS AND MESOPOROUS MATERIALS,2020,295(109947):1-6.
APA	Cui, Jing,Zhang, Kexin,Zhang, Xiangyu,&Lee, Yongjin.(2020).A computational study to design zeolite-templated carbon materials with high performance for CO2/N2 separation.MICROPOROUS AND MESOPOROUS MATERIALS,295(109947),1-6.
MLA	Cui, Jing,et al."A computational study to design zeolite-templated carbon materials with high performance for CO2/N2 separation".MICROPOROUS AND MESOPOROUS MATERIALS 295.109947(2020):1-6.