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Theoretical investigation for adsorption of CO2 and CO on MIL-101 compounds with unsaturated metal sites
Alternative TitleComput. Theor. Chem.
Hou, Xin-Juan; Li, Huiquan; He, Peng
2015-03-01
Source PublicationCOMPUTATIONAL AND THEORETICAL CHEMISTRY
ISSN2210-271X
Volume1055Issue:MARPages:8-14
Abstract

In present study, the adsorption of CO2 and CO on the metal-organic framework chromium (III) terephthalate (MIL-101) were investigated using generalized gradient approximation with DFT-D correction. Non-covalent interaction analyses (NCI) were also performed to further investigate the interaction between MIL-101 and gas molecules. The theoretical results indicated that the preferential adsorption mode of CO2 on MIL-101 is different with that of CO. The preferential adsorption mode of CO2 on MIL-101 involves one oxygen atom of CO2 (O-CO2) coordinating with exposed Cr atoms through dominated Lewis acid-base interaction. The calculation results indicate that the transference from C-CO to the exposed Cr atom causes the CO adsorption ability of MIL-101 to be much stronger than its corresponding CO2 adsorption ability. The theoretical investigation reveals the nature and strength of CO2 and CO adsorptions on MIL-101 and facilitates the development of new MOFs with high CO2 or CO adsorption capacity and selectivity. (C) 2014 Elsevier B.V. All rights reserved.

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In present study, the adsorption of CO2 and CO on the metal-organic framework chromium (III) terephthalate (MIL-101) were investigated using generalized gradient approximation with DFT-D correction. Non-covalent interaction analyses (NCI) were also performed to further investigate the interaction between MIL-101 and gas molecules. The theoretical results indicated that the preferential adsorption mode of CO2 on MIL-101 is different with that of CO. The preferential adsorption mode of CO2 on MIL-101 involves one oxygen atom of CO2 (O-CO2) coordinating with exposed Cr atoms through dominated Lewis acid-base interaction. The calculation results indicate that the transference from C-CO to the exposed Cr atom causes the CO adsorption ability of MIL-101 to be much stronger than its corresponding CO2 adsorption ability. The theoretical investigation reveals the nature and strength of CO2 and CO adsorptions on MIL-101 and facilitates the development of new MOFs with high CO2 or CO adsorption capacity and selectivity. (C) 2014 Elsevier B.V. All rights reserved.

KeywordMil-101 Adsorption Mechanism Preferential Adsorption Mode Non-covalent Interaction Analyses
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
DOI10.1016/j.comptc.2014.12.017
URL查看原文
Indexed BySCI
Language英语
WOS KeywordORGANIC FRAMEWORK MIL-101 ; CARBON-DIOXIDE CAPTURE ; DRUG-DELIVERY ; CATALYTIC-PROPERTIES ; HYDROGEN STORAGE ; CU-BTC ; ENCAPSULATION ; SEPARATION ; MOLECULES ; SORPTION
WOS Research AreaChemistry
WOS SubjectChemistry, Physical
WOS IDWOS:000349737700002
Citation statistics
Cited Times:7[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/11749
Collection研究所(批量导入)
AffiliationChinese Acad Sci, Inst Proc Engn, Natl Engn Lab Hydromet Cleaner Prod Technol, Key Lab Green Proc & Engn, Beijing, Peoples R China
Recommended Citation
GB/T 7714
Hou, Xin-Juan,Li, Huiquan,He, Peng. Theoretical investigation for adsorption of CO2 and CO on MIL-101 compounds with unsaturated metal sites[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY,2015,1055(MAR):8-14.
APA Hou, Xin-Juan,Li, Huiquan,&He, Peng.(2015).Theoretical investigation for adsorption of CO2 and CO on MIL-101 compounds with unsaturated metal sites.COMPUTATIONAL AND THEORETICAL CHEMISTRY,1055(MAR),8-14.
MLA Hou, Xin-Juan,et al."Theoretical investigation for adsorption of CO2 and CO on MIL-101 compounds with unsaturated metal sites".COMPUTATIONAL AND THEORETICAL CHEMISTRY 1055.MAR(2015):8-14.
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