Efficient C_(2) Hydrocarbons and CO_(2) Adsorption and Separation in a Multi-site Functionalized MOF  

作　　者：LI Gao-Peng LI Zhen-Zhen XIE Hong-Fang FU Yun-Long WANG Yao-Yu 李高鹏;李贞贞;谢红芳;付云龙;王尧宇(Key Laboratory of Magnetic Molecules&Magnetic Information Materials of the Ministry of Education,School of Chemistry&Material Science,Shanxi Normal University,Linfen 041004,China;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;Department of Clinical Laboratory,The Second Affiliated Hospital of Xi’an Jiaotong University,Xi'an 710004,China)

机构地区：[1]Key Laboratory of Magnetic Molecules&Magnetic Information Materials of the Ministry of Education,School of Chemistry&Material Science,Shanxi Normal University,Linfen 041004,China [2]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 [3]Department of Clinical Laboratory,The Second Affiliated Hospital of Xi’an Jiaotong University,Xi'an 710004,China

出　　处：《Chinese Journal of Structural Chemistry》2021年第8期1047-1054,970,共9页结构化学（英文）

基　　金：supported by the National Natural Science Foundation of China(No.21971207)。

摘　　要：A multi-site functionalized microporous metal-organic framework(MOF),H[Zn2(BDP)0.5(ATZ)3]·0.5 H_(2)O·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-NH_(2) groups,which strengthen interactions with C2H6,C_(2)H_(4) and CO_(2) molecules and lead to efficiently selective C2H6,C_(2)H_(4) and CO_(2) uptake over CH_(4).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.

关 键 词：multifunctional sites metal-organic framework selective gas adsorption molecular simulations 

分 类 号：O641.4[理学—物理化学] O647.3[理学—化学]