Citation: Gao-Peng LI, Zhen-Zhen LI, Hong-Fang XIE, Yun-Long FU, Yao-Yu WANG. Efficient C₂ Hydrocarbons and CO₂ Adsorption and Separation in a Multi-site Functionalized MOF[J]. Chinese Journal of Structural Chemistry, ;2021, 40(8): 1047-1054. doi: 10.14102/j.cnki.0254–5861.2011–3094 shu

Efficient C₂ Hydrocarbons and CO₂ Adsorption and Separation in a Multi-site Functionalized MOF

Gao-Peng LI ^{a, b, ②} ,
Zhen-Zhen LI ^{c, ②} ,
Hong-Fang XIE ^a ,
Yun-Long FU ^a,, ,
Yao-Yu WANG ^b,,

a.
Key Laboratory of Magnetic Molecules & Magnetic Information Materials of the Ministry of Education, School of Chemistry & Material Science, Shanxi Normal University, Linfen 041004, China
b.
Key Laboratory of Synthetic and Natural Functional Molecule Chemistry of the Ministry of Education, College of Chemistry and Materials Science, Northwest University, Xi'an 710127, China
c.
Department of Clinical Laboratory, The Second Affiliated Hospital of Xi'an Jiaotong University, Xi'an 710004, China

Corresponding author: Yun-Long FU, yunlongfu@sxnu.edu.cn Yao-Yu WANG, wyaoyu@nwu.edu.cn
Received Date: 12 January 2021
Accepted Date: 8 March 2021

Fund Project: the National Natural Science Foundation of China 21971207

Figures(6)

A multi-site functionalized microporous metal-organic framework (MOF), H[Zn₂(BDP)_0.5(ATZ)₃]·0.5H₂O·0.5DMF (1), was synthesized through mixed ligands strategy. The pore surface of complex 1 was modified by uncoordinated carboxylate O atoms, phenyl and pyridyl rings as well as -NH₂ groups, which strengthen interactions with C₂H₆, C₂H₄ and CO₂ molecules and lead to efficiently selective C₂H₆, C₂H₄ and CO₂ uptake over CH₄. The selective adsorption mechanism was discussed deeply based on Grand Canonical Monte Carlo (GCMC) simulations. It is expected that this study will provide a new perspective for the rational design and synthesis of MOFs with efficient gas adsorption and separation performance.
- multifunctional sites,
- metal-organic framework,
- selective gas adsorption,
- molecular simulations
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Efficient C₂ Hydrocarbons and CO₂ Adsorption and Separation in a Multi-site Functionalized MOF