Design of nanoporous materials for trace removal of benzene through high throughput screening

Porous physisorbents are attractive candidates for trapping trace volatile organic compounds such as benzene by virtue of tunable functional sites. However, most of these materials exhibit weak host-guest interactions at low pressure, resulting in low uptake and poor selectivity. Herein, according to characteristics of porous structure and performance evaluation criteria, we performed high-throughput computational screening of 5039 porous ma-terials by Grand Canonical Monte Carlo and Equilibrium Molecular Dynamics, from which a class of potential candidate materials for trapping benzene was obtained. BUVYIB and SABVOH01 exhibited ultra-high adsorption (8.13 mmol/g at low pressure) and outstanding selectivity (in air), respectively. The local atomic environment tool combined with differential charge density was used to explain the microscopic mechanism of effective adsorption sites. It is suggested that tuning the Si/Al ratio, introducing ionic liquids, and ion substitution are able to significantly improve the uptake, selectivity, and hydrophobicity for various class of potential adsorbents.