Molecular simulation study on adsorption mechanism of hydrogen sulfide in metal-organic frameworks
MOFs material is a highly promising gas adsorbent.To find the factors that affect the adsorption of H2S in MOFs,the effects of interaction energy,the heat of adsorption,metal sites,and functional groups were investigated by applying the Grand Canonical Monte Carlo(GCMC)method and Molecular Dynamics(MD)theory.This study focuses on the adsorption of H2S by MOFs materials at ambient temperature and pressure.Different types of MOFs-H2 S adsorption systems were established based on Materials Studio software.The adsorption properties and mechanism of H2S gas in MOFs were discussed at the molecular level.The isothermal adsorption experiments were applied to verify the reliability of the used molecular models and force fields.MOF-303 is the most promising adsorbent in this research.The results show that the different metal sites have a great influence on the adsorption amount.For the adsorption of H2S gas from strong to weak is Mg2+,Ni2+,Co2+,Mn2+,Zn2+.We observed a jump in adsorption amount in the isothermal adsorption line of Mg-MOF-74,which implies that it is more sensitive to pressure changes.UiO-66-Cu is obtained by modification of UiO-66,which is more favorable for the adsorption of H2S gas because of its reticulated cluster structure.The adsorption capacity of H2S is increased by 82％by the functional group modification method.In addition,the simulation results show that the introduction of hydrophilic functional groups is generally more effective.The established adsorption heat equation provides the criteria for judging the adsorption effect of MOFs and a theoretical basis for the application of MOFs materials for H2S gas adsorption in urban underground confined spaces.The study of the adsorption mechanism of hydrogen sulfide(H2S)gas in MOFs materials is important for the application of MOFs materials to control H2S gas in the confined spaces of urban undergrounds.
safety engineeringMetal Organic Frameworks(MOFs)materialsH2S gas adsorptionmolecular simulationconfined spaces
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NSTL
万方数据
维普
