Development of suitable materials for CO2 storage and conversion has gained tremendous attraction in the past decade. Metal organic frameworks (MOFs) has emerged as suitable porous materials in this aspect. Ionic liquids (ILs) can be confined at the pores of MOFs and these composites are well known for gas storage and separation applications. Here, 1-butyl 3-methylimidazolium ([BMIM](+)) based ILs@ZIF-8 composites were studied using density functional theory (DFT) based approach for the identification of suitable composite for CO2 capture. The adsorption of CO2 has been studied at isolated ILs at gas phase and the same at confined state (i.e. ZIF-8). It is interesting to note that the adsorption behavior of CO2 at these two environments differ from each other. In gas phase, hydrophilic ILs shows more CO2 adsorption whereas in the confined state hydrophobic ILs shows dominant adsorption. This is due to the similar hydrophobicities of ZIF-8 and ILs, which play an important role in tuning CO2 adsorption at the composite. Fluorine containing ILs ([BMIM](+) with [BF4](-) and [PF6](-) anions) are showing better adsorption of CO2 at higher concentration. Our calculations reveal that the adsorption of CO2 depends on the nature of ILs present in the confined environment. Also we observed maximum adsorption capacity for the empty ZIF-8 and ILs@ZIF-8 composites. The present findings can be helpful to predict the selection of ILs for the CO2 selectivity at suitable solid-liquid interface.
机构:
Yeungnam Univ, Sch Mat Sci & Engn, Mat Electrochem Lab, Gyongsan 38541, South KoreaYeungnam Univ, Sch Mat Sci & Engn, Mat Electrochem Lab, Gyongsan 38541, South Korea
Chaouiki, Abdelkarim
Chafiq, Maryam
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Yeungnam Univ, Sch Mat Sci & Engn, Mat Electrochem Lab, Gyongsan 38541, South KoreaYeungnam Univ, Sch Mat Sci & Engn, Mat Electrochem Lab, Gyongsan 38541, South Korea
Chafiq, Maryam
Ko, Young Gun
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Yeungnam Univ, Sch Mat Sci & Engn, Mat Electrochem Lab, Gyongsan 38541, South KoreaYeungnam Univ, Sch Mat Sci & Engn, Mat Electrochem Lab, Gyongsan 38541, South Korea
机构:
Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
Univ Chinese Acad Sci, Beijing 100049, Peoples R ChinaChinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
Ban, Yujie
Li, Zhengjie
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Beijing Univ Chem Technol, State Key Lab Organ Inorgan Composites, Beijing 100029, Peoples R ChinaChinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
Li, Zhengjie
Li, Yanshuo
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Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R ChinaChinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
Li, Yanshuo
Peng, Yuan
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Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
Univ Chinese Acad Sci, Beijing 100049, Peoples R ChinaChinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
Peng, Yuan
Jin, Hua
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Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
Univ Chinese Acad Sci, Beijing 100049, Peoples R ChinaChinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
Jin, Hua
Jiao, Wenmei
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Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
Univ Chinese Acad Sci, Beijing 100049, Peoples R ChinaChinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
Jiao, Wenmei
Guo, Ang
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Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
Univ Chinese Acad Sci, Beijing 100049, Peoples R ChinaChinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
Guo, Ang
Wang, Po
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Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
Univ Chinese Acad Sci, Beijing 100049, Peoples R ChinaChinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
Wang, Po
Yang, Qingyuan
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Beijing Univ Chem Technol, State Key Lab Organ Inorgan Composites, Beijing 100029, Peoples R ChinaChinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
Yang, Qingyuan
Zhong, Chongli
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Beijing Univ Chem Technol, State Key Lab Organ Inorgan Composites, Beijing 100029, Peoples R ChinaChinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
Zhong, Chongli
Yang, Weishen
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Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R ChinaChinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
机构:
S China Univ Technol, Sch Chem & Chem Engn, Guangzhou 510641, Guangdong, Peoples R ChinaS China Univ Technol, Sch Chem & Chem Engn, Guangzhou 510641, Guangdong, Peoples R China
Liu, Defei
Wu, Yongbiao
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S China Univ Technol, Sch Chem & Chem Engn, Guangzhou 510641, Guangdong, Peoples R ChinaS China Univ Technol, Sch Chem & Chem Engn, Guangzhou 510641, Guangdong, Peoples R China
Wu, Yongbiao
Xia, Qibin
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S China Univ Technol, Sch Chem & Chem Engn, Guangzhou 510641, Guangdong, Peoples R ChinaS China Univ Technol, Sch Chem & Chem Engn, Guangzhou 510641, Guangdong, Peoples R China
Xia, Qibin
Li, Zhong
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S China Univ Technol, Sch Chem & Chem Engn, Guangzhou 510641, Guangdong, Peoples R ChinaS China Univ Technol, Sch Chem & Chem Engn, Guangzhou 510641, Guangdong, Peoples R China
Li, Zhong
Xi, Hongxia
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S China Univ Technol, Sch Chem & Chem Engn, Guangzhou 510641, Guangdong, Peoples R ChinaS China Univ Technol, Sch Chem & Chem Engn, Guangzhou 510641, Guangdong, Peoples R China
Xi, Hongxia
ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY,
2013,
19
(01):
: 25
-
37
机构:
North China Elect Power Univ, Beijing 102206, Peoples R ChinaNorth China Elect Power Univ, Beijing 102206, Peoples R China
Yang, Jiaxi
Gao, Dan
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机构:
North China Elect Power Univ, Beijing 102206, Peoples R ChinaNorth China Elect Power Univ, Beijing 102206, Peoples R China
Gao, Dan
Zhang, Heng
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机构:
North China Elect Power Univ, Beijing 102206, Peoples R China
North China Elect Power Univ, Beijing Key Lab Pollutant Monitoring & Control The, Beijing 102206, Peoples R ChinaNorth China Elect Power Univ, Beijing 102206, Peoples R China
Zhang, Heng
Yi, Qun
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机构:
Wuhan Inst Technol, Sch Chem Engn & Pharm, Wuhan 430072, Peoples R ChinaNorth China Elect Power Univ, Beijing 102206, Peoples R China