Molecular Simulation Study on the Adsorption of CS2 in Industrial Exhuast by Mg-MOF-74
Carbon disulfide(CS2)is a common pollutant in industrial exhuast.Even low concen-trations can cause great harm to human health,environment and industrial equipment.Adsorption is one of the potential methods with higher economic and environmental benefits for separating CS2 from industrial exhaust.In this paper,the grand canonical Monte Carlo and molecular dynamics methods are used to study the adsorption performance and microscopic mechanism of metal-organic framework(Mg-MOF-74)and its chemical modification material(NH2-Mg-MOF-74)on CS2,in or-der to find a material that can efficiently enrich CS2 and are expected to be used in industrial production.The results indicate that the adsorption capacity of Mg-MOF-74 to CS2 is higher than that of traditional materials such as activated carbon and zeolite,which belongs to Langmiur mono-layer adsorption.Under low pressure conditions,the amino group(-NH2)effectively increases the adsorption density near the metal Mg and improves the adsorption of the material performance.
grand canonical Monte Carlocarbon disulfidemetal-organic frameworksphysical adsorption
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