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
