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

被引：13

作者：

Chang, Bor Kae ^{[1
]}

Bristowe, Paul D. ^{[1
]}

Cheetham, Anthony K. ^{[1
]}

机构：

[1] Univ Cambridge, Dept Mat Sci & Met, Cambridge CB2 3QZ, England

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2013年 / 15卷 / 01期

基金：

英国工程与自然科学研究理事会;

关键词：

SITES; HYDROGEN; BINDING; SIMULATION; STORAGE; CH4;

D O I：

10.1039/c2cp43093b

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

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.

引用

页码：176 / 182

页数：7

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