High Throughput Screening for CO2 Capture by Mof Pressure Swing Adsorption Based on Maximum Economic Benefit

The seriousness of the greenhouse effect has forced more and more national and international institutions to actively develop carbon dioxide separation technologies, capture and storage technologies to control CO2 emissions. Among the many CO2 separation technologies, adsorption separation is a common method used in mixed gas separation technology at present. Pressure swing adsorption (PSA) has less regeneration time and less energy consumption, so is used more widely than temperature swing adsorption (TSA) and vacuum swing adsorption (VSA), which are the other two types of adsorption separation technologies. However, the adsorption capacity and adsorption selectivity of the existing adsorbents are poor, resulting in high energy consumption. This study is based on the results of industrial process simulation of flue gas from power plants [Sai et al. 2022], when the economic benefits of CO2 / N2 mixed gas PSA separation process are optimal, the adsorption capacity of MOF material is within a certain range. More than 4000 computation-ready, experimental metal-organic frameworks (CoRE MOFs) were calculated using Grand Canonical Monte Carlo (GCMC) high-throughput simulation, the PSA process of 1bar and a temperature of 298K, obtained 142 MOFs with potential performance.