1 research outputs found
Capture of pure toxic gases through porous materials from molecular simulations
<p>In the last three decades, the air pollution is the main problem to affect human health and the environment in China and its contaminants include SO<sub>2,</sub> NH<sub>3,</sub> H<sub>2</sub>S, NO<sub>2</sub>, NO and CO. In this work, we employed grand canonical Monte Carlo simulations to investigate the adsorption capability of metal-organic frameworks (MOFs) and covalent organic frameworks (COFs) for these toxic gases. Eighty-nine MOFs and COFs were studied, and top-10 adsorption materials were screened for each toxic gas at room temperature. Dependence of the adsorption performance on the geometry and constructed element of MOFs/COFs was determined and the adsorption conditions were optimised. The open metal sites have mainly influenced the adsorption of NH<sub>3</sub>, H<sub>2</sub>S, NO<sub>2</sub> and NO. Especially, the X-DOBDC and XMOF-74 (X = Mg, Co, Ni, Zn) series of materials containing open metal sites are all best performance for adsorption of NH<sub>3</sub> to illustrate the importance of electrostatic interaction. Our simulation results also showed that ZnBDC and IRMOF-13 are good candidates to capture the toxic gases NH<sub>3,</sub> H<sub>2</sub>S, NO<sub>2</sub>, NO and CO. This work provides important insights in screening MOF and COF materials with satisfactory performance for toxic gas removal.</p