Theoretical investigation for adsorption of CO2 and CO on MIL-101 compounds with unsaturated metal sites

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	Theoretical investigation for adsorption of CO2 and CO on MIL-101 compounds with unsaturated metal sites
	Hou, Xin-Juan; Li, Huiquan; He, Peng
刊名	COMPUTATIONAL AND THEORETICAL CHEMISTRY
	2015-03-01
卷号	1055 期号:MAR 页码:8-14
关键词	MIL-101 Adsorption mechanism Preferential adsorption mode Non-covalent interaction analyses
ISSN号	2210-271X
其他题名	Comput. Theor. Chem.
中文摘要	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.
英文摘要	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.
WOS标题词	Science & Technology ; Physical Sciences
类目[WOS]	Chemistry, Physical
研究领域[WOS]	Chemistry
关键词[WOS]	ORGANIC FRAMEWORK MIL-101 ; CARBON-DIOXIDE CAPTURE ; DRUG-DELIVERY ; CATALYTIC-PROPERTIES ; HYDROGEN STORAGE ; CU-BTC ; ENCAPSULATION ; SEPARATION ; MOLECULES ; SORPTION
收录类别	SCI
原文出处	://WOS:000349737700002
语种	英语
WOS记录号	WOS:000349737700002
公开日期	2015-04-01
内容类型	期刊论文
源URL	[http://ir.ipe.ac.cn/handle/122111/11749]
专题	过程工程研究所_研究所（批量导入）
作者单位	Chinese Acad Sci, Inst Proc Engn, Natl Engn Lab Hydromet Cleaner Prod Technol, Key Lab Green Proc & Engn, Beijing, Peoples R China
推荐引用方式 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.