Simulation study on functional group‐modified Ni‐MOF‐74 for CH4/N2 adsorption separation
Yueyang Zhang,
Gaofeng Hu,
Xueting Gao
et al.
Abstract:This study employs grand canonical Monte Carlo (GCMC) simulations to investigate the impact of functional group modifications (CH3, OH, NH2, and OLi) on the adsorption performance of CH4/N2 on Ni‐MOF‐74. The results revealed that functional group modifications significantly increased the adsorption capacity of Ni‐MOF‐74 for both CH4 and N2. The packed methyl groups in CH3‐Ni‐MOF‐74 create an environment conducive to CH4, leading to the highest CH4 adsorption capacity. The electrostatic potential distribut… Show more
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