Computational Chemistry Study On Adsorption And Separation Performance Of Ethylene And Ethane On Metal-Organic Frameworks

Ethylene is one of the most important products in the petrochemical industry,and its output is one of the important indicators to measure a country’s petrochemical development level.Ethylene is one of the basic raw materials in petrochemical industry,and its production methods include steam cracking,catalytic cracking,coal-to-olefins,and alkane dehydrogenation.The ethylene prepared by these methods all contain a certain amount of ethane impurities,so the product needs to be purified.However,the physical properties and kinetic sizes of ethylene and ethane are very similar,making separation difficult.The traditional low-temperature rectification separation method has the problems of high energy consumption and high cost,so it is very necessary to find a lowcost and energy-efficient separation method.Metal-organic frameworks(MOFs)are porous materials that,due to their unique properties,have been gradually applied by researchers to the production of gas separations,naturally including the adsorption and separation of ethylene and ethane.However,there are many kinds of metal-organic framework materials,and it is difficult to explore the adsorption and separation performance of a large number of materials by experimental means.At the same time,there are problems such as high cost and low efficiency,and it is impossible to study the mechanism of adsorption and separation from a microscopic perspective.Computational chemistry methods are widely used to study the adsorption and separation of gas mixtures due to their advantages of low cost and high speed.Therefore,in this paper,computational chemistry methods will be used to study the adsorption and separation of ethylene ethane on different MOFs.Density functional theory(DFT)can simulate the adsorption form of adsorbates on MOFs,and calculate the adsorption energy and other data.Through these,the adsorption sites of adsorbates in the pores of MOF materials can be explored,so as to explore the mechanism of adsorption and adsorption.stability.The giant canonical Monte Carlo method(GCMC)is one of the commonly used methods for simulating the adsorption of MOFs.Through the two-component adsorption simulation,the adsorption selectivity of the material can be calculated,so as to judge the separation performance of the material.This topic will use the above several computational chemistry methods to explore the ethylene and ethane adsorption and separation behavior of ZU-36 material from China Petroleum Petrochemical Research Institute and several comparative MOFs.We holp to explore the adsorption and separation properties of ethylene and ethane materials and the mechanism of action,and to give guidance to the synthesis of materials.