A combined experimental and theoretical study of gas sorption on nanoporous silver triazolato metal-organic frameworks
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- 作者：Guang Yang ; Juan A. Santana ; Milton E. Rivera-Ramos ; Omar Garc铆a-Ricard ; Jose J. Saavedra-Arias ; Yasuyuki Ishikawa ; Arturo J. Hern谩ndez-Maldonado ; Raphael G. Raptis
- 关键词：Flexible MOF ; CO2 sorption ; Silver pyrazolate ; X-ray structure ; DFT calculations
- 刊名：Microporous and Mesoporous Materials
- 出版年：1 January, 2014
- 年：2014
- 卷：183
- 期：Complete
- 页码：62-68
- 全文大小：1800 K
文摘
A new silver-triazolate metal-organic framework (MOF), {Ag3[Ag5(渭3-3,5-tBu2tz)6](BF4)2}n (2), has been prepared and structurally characterized. The CO2 sorption properties of this new MOF and previously reported isostructural analog {Ag3[Ag5(渭3-3,5-Ph2tz)6](NO3)2}n (1), were determined experimentally and probed theoretically by a density functional (DF) method. The structures of 1 and 2 are based on flexible Ag5tz6-structural building units (SBUs), which allow the expansion/contraction of the structure, depending on either the steric requirements of the pendant groups - tBu, or Ph - of the SBUs, or the pressure of the gaseous sorbate. Both silver-triazolate MOFs sorb CO2 preferentially to N2, O2, CH4 and H2. DF calculations show CO2 to be bound by van der Waals forces to the organic moieties of the porous framework. This work shows that van der Waals interactions of CO2 and the aromatic and aliphatic hydrocarbons of silver-triazolate MOFs are sufficient to achieve preferential sorption of CO2.