Large-scale simulations of CO2 diffusion in metal–organic frameworks with open Cu sites

Tongan Yan,Minman Tong,Qingyuan Yang,Dahuan Liu,Yandong Guo,Chongli Zhong

Chinese Journal of Chemical Engineering（2022）

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摘要

•A special force field was used to simulate the CO2 diffusion in 962 MOFs with open Cu sites.•tbo and pto topologies are favorable for CO2 diffusion.•CO2 can diffuse by jumping between strong adsorption sites.•Electrostatic interaction of frameworks is the key factor affecting CO2 diffusion.

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关键词

Metal–organic frameworks,Open Cu sites,Molecular simulations,Carbon dioxide,Diffusion

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