1. High Throughput Screening for CO2 Capture by MOF Pressure Swing Adsorption Based on Maximum Economic Benefit.
- Author
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Hong Xu, Yali Yao, and Xinying Liu
- Subjects
GREENHOUSES ,ADSORPTION (Chemistry) ,ENERGY industries ,RENEWABLE energy sources ,ENERGY consumption - Abstract
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 CO
2 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.2 02 2 ], 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 of2 98K, obtained 142 MOFs with potential performance. By comparing the optimal conditions required for CO2 capture in industrial simulation, we successively screened 14 and 11 kinds of MOF materials with good commercial application value and potential in industrial separation of CO2 suitable for four-stage and six-stage industrial separation respectively. It was found that materials containing Cu, Co, Ga, Mn, V, F, Br and Zn or nitrogen functional groups are more likely to adsorb and separate CO2 . By calculated the adsorption properties of the MOFs at other industrial concentration of CO2 (1.2 5%,2 .1%,2 .55%, 3.5%, 7.5%,2 0%, 30%) using the 142 kinds of good materials screened at 13% CO2 of flue gas from power plants, obtained the materials suitable for adsorption and separation at these ratios through the same screening conditions. When increasing the proportion of CO2 , the number of selected materials meeting the requirements increased. The adsorption and separation performance of these materials with different proportions of CO2 were found to be outstanding and the amount of suitable material screened at these ratios was directly proportional to the CO2 content. These materials are likely to improve the economic efficiency of industrial CO2 adsorption and separation. [ABSTRACT FROM AUTHOR]- Published
- 2023
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