Computational studies on the adsorption of CO2 in the flexible perfluorinated metal-organic framework zinc 1,2-bis(4-pyridyl)ethane tetrafluoroterephthalate

NCUIR > Engineering College > Department of Chemical and Materials Engineering > journal & Dissertation > Item 987654321/100582

Please use this identifier to cite or link to this item: https://ir.lib.ncu.edu.tw/handle/987654321/100582

Title:	Computational studies on the adsorption of CO2 in the flexible perfluorinated metal-organic framework zinc 1,2-bis(4-pyridyl)ethane tetrafluoroterephthalate
Authors:	張博凱;Chang, Bor Kae;Bristowe, Paul D;Cheetham, Anthony K
Contributors:	工學院化學工程與材料工程學系
Date:	2013-01-07
Issue Date:	2026-04-21 14:07:34 (UTC+8)
Publisher:	Royal Society of Chemistry;England
Abstract:	摘要： Carbon dioxide adsorption sites within the flexible metal-organic framework (MOF) zinc 1,2-bis(4-pyridyl)ethane tetrafluoroterephthalate (Znbpetpa) were investigated using density functional theory (DFT) and canonical Monte Carlo (MC) calculations. Two types of sites with different heats of adsorption were found by using DFT and confirmed by the MC results. Expansion of the cavities occurred simultaneously with gas uptake and the process of "breathing" within the MOF was identified. The presence of such a mechanism makes the understanding of this structure useful in tuning the design of MOFs for permanent trapping of gases. Two distinct adsorption sites and "breathing" within the flexible fluorinated MOF Znbpetpa are found through computational methods. 其他題名： Phys Chem Chem Phys 出版者： England 出版日期： 2013-01-07 出處： Physical chemistry chemical physics : PCCP, 2013-01, Vol.15 (1), p.176-182 資源來源： Royal Society of Chemistry 識別號： ISSN: 1463-9076 識別號： ISSN: 1463-9084 識別號： EISSN: 1463-9084 識別號： DOI: 10.1039/c2cp43093b 識別號： PMID: 23147556
Appears in Collections:	[Department of Chemical and Materials Engineering] journal & Dissertation

Files in This Item:

File	Description	Size	Format
index.html		0Kb	HTML	12	View/Open

社群 sharing

Loading...