Study on the Adsorption of Hydrogen Sulfide by Modified Zn-MOF-74
MOF-74 has a unique metal five coordinated tetragonal cone configuration and has potential applications in the field of gas adsorption.Through theoretical calculation and experiment methods to study the adsorption of Zn-MOF-74 and modified materials for hydrogen sulfide(H2S).The changes of H2S adsorption sites of Zn-MOF-74 modified by Co,Ni metal centers were analyzed by giant canonical Monte Carlo(GCMC)simulation and density functional theory(DFT)calculation.The results showed that the preferential adsorption sites of Zn-Co-MOF-74 and Zn-Ni-MOF-74 for H2S were still at Zn atoms,and the adsorption of H2S molecules in the pore cavity increased significantly,and the adsorption capacity of the O adsorption site was also improved.The adsorption capacity of Zn-Co-MOF-74 and Zn-Ni-MOF-74 for H2S was significantly increased,which was related to the enhanced stability of MOF for H2S,and the strong interaction with H2S would lead to the collapse of MOF structure,hinder the diffusion of H2S,and then affected the adsorption performance.
modified Zn-MOF-74H2S adsorptiongiant canonical Monte Carlo simulationdensity functional theory
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