Two new metal-organic frameworks: Synthesis, characterization, gas adsorption and simulation

Barzin Safarkoopayeh,Alireza Abbasi,Alireza Shayesteh

Inorganic Chemistry Communications（2021）

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摘要

•Nickel-Organic Framework was synthesized.•Crystal structure of the title compound was determined.•GCMC simulations performed on synthesized Frameworks.•DFT calculations were performed at B3LYP/Def2-TZVP level of theory.•Experimental parameters were compared with calculated ones.

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关键词

Nickel/cobalt-organic framework,GCMC,X-ray structure,DFT calculations,Topological analysis,CO2/CH4 separation

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