Adsorption And Separation Of CO₂ On Metal-ogranic Frameworks Containing Open Metal Sites

Carbon dioxide is one of the wasted gases after fossil fuels burning,which is an important factor that leads to global warming.On the other hand,carbon dioxide gas is also a kind of necessary industrial raw material.The recovery and reuse of carbon dioxide produced in industry is of great significance for environmental protection and economic benefits.After the development of a variety of methods for carbon dioxide recovery,metal-Organic Frameworks(MOFs)has been introduced into this field for its considerable advantages and application prospects.In this paper,the Open Metal Sites(OMSs),which has a special effect on the adsorption and separation of carbon dioxide,is studied.This paper selected 281 MOFs containing "paddle wheel copper" open metal sites containing.A special force field for OMS is developed based on Density Functional Theory(DFT).After calibration,the accuracy of the force field and universal applicable to batch calculation.According to the above force field,the CO2 adsorption capacity of MOFs containing OMS is studied by molecular simulation.The structure-activity relationship of material adsorption was also studied.The best structure index and topological structure of materials for CO2 adsorption were extracted.Based on this,structure-activity relationship of the CO2 separation capacity in the industrial gas(i.e.flue gas)was further investigated.The purpose of this study is to explore the general rule of material adsorption through mass batch calculation of materials.This study reveals the general conclusion of unsaturated metal sites for CO2 adsorption and separation,and has some guiding significance for targeted design and synthesis in the future.