Multi-Scale Computer-Aided Design of Covalent Organic Frameworks for CO2 Capture in Wet Flue Gas

• DOI: 10.1021/acsami.2c17109
• Publication Date: 2022-12-13T11:47:06Z
• Authors: Shuna Yang; Weichen Zhu; Linbin Zhu; Xue Ma; Tongan Yan; Nengcui Gu; Youshi Lan; Yi Huang; Mingyuan Yuan; Minman Tong
• Keywords: SBus; Boosting

Discovery of remarkable porous materials for CO2 capture from wet flue gas is great significance to reduce the emissions, but elucidating most critical structure features boosting capabilities remains a challenge. Here, machine-learning-assisted Monte Carlo computational screening on 516 experimental covalent organic frameworks (COFs) identifies superior secondary building units (SBUs) separation using COFs, which are tetraphenylporphyrin adsorption uptake and functional groups CO2/N2 selectivity. Accordingly, 1233 COFs assembled identified SBUs. Density theory calculation analysis frontier orbitals, electrostatic potential, binding energy reveals influencing mechanism SBUs performance. The "electron-donating-induced vdW interaction" effect discovered construct better-performing can achieve high 4.4 mmol·g-1 with selectivity 104.8. Meanwhile, "electron-withdrawing-induced + coupling unearthed selectivity, reach 277.6 2.2 mmol·g-1; in this case, H2O plays positive contribution improving This work provides useful guidelines designing optimized two-dimensional-COF adsorbents separation.