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Unraveling the High Uptake and Selectivity of CO2 in the Zeolitic Imidazolate Frameworks ZIF-68 and ZIF-69
Alternative TitleJ. Phys. Chem. C
Hou, Xin-Juan; Li, Huiquan
2010-08-19
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY C
ISSN1932-7447
Volume114Issue:32Pages:13501-13508
AbstractUnderstanding the CO2 adsorption mechanism of zeolitic imidazole frameworks (ZIFs) is the key to improving the adsorption ability of new metal-organic framework materials for gas capture applications and designing novel frameworks. In this work, the ONIOM2(B3LYP/6-31G**:UFF) method is used to investigate the interactions between CO2 and CO molecules with ZIF-68 and ZIF-69, respectively. Calculation results indicate that a strong Lewis acid-base interaction exists between the gas molecules and nitro groups of 2-nitroimidazole linkers, which thus prevents the entry of gas molecules into the small pores of ZlFs. The simultaneous interaction of both oxygen atoms of CO2 with the H atoms of the benzimidazole (5-chlorobenzimidazole) rings in the large pores results in the high CO2 selectivity observed for both ZIFs. The presence of electron-withdrawing groups in the phenylimidazole linker of ZIP increases the interaction between the oxygen atoms of CO2 and hydrogen atoms of the phenyl rings in its large pores. This work elucidates the adsorption mechanism of CO2 and CO to ZIFs at the molecular level and provides useful information for the design of MOFs in gas purification and separation applications.; Understanding the CO2 adsorption mechanism of zeolitic imidazole frameworks (ZIFs) is the key to improving the adsorption ability of new metal-organic framework materials for gas capture applications and designing novel frameworks. In this work, the ONIOM2(B3LYP/6-31G**:UFF) method is used to investigate the interactions between CO2 and CO molecules with ZIF-68 and ZIF-69, respectively. Calculation results indicate that a strong Lewis acid-base interaction exists between the gas molecules and nitro groups of 2-nitroimidazole linkers, which thus prevents the entry of gas molecules into the small pores of ZlFs. The simultaneous interaction of both oxygen atoms of CO2 with the H atoms of the benzimidazole (5-chlorobenzimidazole) rings in the large pores results in the high CO2 selectivity observed for both ZIFs. The presence of electron-withdrawing groups in the phenylimidazole linker of ZIP increases the interaction between the oxygen atoms of CO2 and hydrogen atoms of the phenyl rings in its large pores. This work elucidates the adsorption mechanism of CO2 and CO to ZIFs at the molecular level and provides useful information for the design of MOFs in gas purification and separation applications.
KeywordMetal-organic Frameworks Monte-carlo-simulation Dot-o Interactions Molecular Simulation Carbon-dioxide Embedded Oniom Hydrogen-bond Adsorption Separation Density
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences ; Technology
DOI10.1021/jp103778j
URL查看原文
Indexed BySCI
Language英语
WOS KeywordMETAL-ORGANIC FRAMEWORKS ; MONTE-CARLO-SIMULATION ; DOT-O INTERACTIONS ; MOLECULAR SIMULATION ; CARBON-DIOXIDE ; EMBEDDED ONIOM ; HYDROGEN-BOND ; ADSORPTION ; SEPARATION ; DENSITY
WOS Research AreaChemistry ; Science & Technology - Other Topics ; Materials Science
WOS SubjectChemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS IDWOS:000280727500014
Citation statistics
Cited Times:26[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Version出版稿
Identifierhttp://ir.ipe.ac.cn/handle/122111/6515
Collection研究所(批量导入)
AffiliationChinese Acad Sci, Inst Proc Engn, Key Lab Green Proc & Engn, Natl Engn Lab Hydromet Cleaner Prod Technol, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
Hou, Xin-Juan,Li, Huiquan. Unraveling the High Uptake and Selectivity of CO2 in the Zeolitic Imidazolate Frameworks ZIF-68 and ZIF-69[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2010,114(32):13501-13508.
APA Hou, Xin-Juan,&Li, Huiquan.(2010).Unraveling the High Uptake and Selectivity of CO2 in the Zeolitic Imidazolate Frameworks ZIF-68 and ZIF-69.JOURNAL OF PHYSICAL CHEMISTRY C,114(32),13501-13508.
MLA Hou, Xin-Juan,et al."Unraveling the High Uptake and Selectivity of CO2 in the Zeolitic Imidazolate Frameworks ZIF-68 and ZIF-69".JOURNAL OF PHYSICAL CHEMISTRY C 114.32(2010):13501-13508.
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