摘要
To find potential zeolitic imidazolate frameworks(ZIFs)for CO2 capture from flue gas,we built 169,898 ZIF models from 84,949 hypothetical zeolite networks.By calculating their lattice energies,accessible volumes to CO2,the isosteric adsorption heat(Qst)of H2 O,Henry’s constant ratio(SKH)of CO2/N2,percent regenerability(R%),CO2 working capacity(ΔNCO2),CO2/N2 adsorption selectivity(SCO2/N2))and adsorbent performance score(APS),we identi fied 49 hydrophobic ZIF structures that might outplay already-realised ZIFs built from the same imidazolate linkers for CO2 capture from flue gas.
To find potential zeolitic imidazolate frameworks（ZIFs） for CO2 capture from flue gas,we built 169,898 ZIF models from 84,949 hypothetical zeolite networks.By calculating their lattice energies,accessible volumes to CO2,the isosteric adsorption heat（Qst） of H2 O,Henry’s constant ratio（SKH） of CO2/N2,percent regenerability（R%）,CO2 working capacity(ΔNCO2),CO2/N2 adsorption selectivity(SCO2/N2)) and adsorbent performance score（APS）,we identi fied 49 hydrophobic ZIF structures that might outplay already-realised ZIFs built from the same imidazolate linkers for CO2 capture from flue gas.
基金
supported by the National Key Research and Development Program of China (No.2016YFB0701100)
the National Natural Science Foundation of China (Nos.21622102 and 21621001)
the National 111 Project (No.B17020)
Program for JLUSTIRT,and High Performance Computing Center of Jilin University
