Influence of functional group decoration on gas adsorption in MOF-5

Abstract

This paper presents a comprehensive study about the adsorption ability of five different sites in metal-organic framework (MOF-5), including pure and different groups (-NO 2, -NH 2, -CH 3, - OZn) decorated ones, for CO 2 and other greenhouse gases and industrial waste gases. The selective adsorption ability was investigated based on the tight binding approximation method. The results show that sites I and II are the major adsorption sites for pure MOF-5. The highest adsorption energy can be -0.25 eV. Group decoration enhances the adsorption ability of MOF-5 when adsorbing CO 2, which is highly related to the activity of decorated groups and the local configurations. Among these groups, - NO 2 enhances the adsorption ability of all sites for CO 2 absorption. The -NO 2 decorated MOF-5 shows an obvious selective adsorption ability for different gases in the air environment (O 2, N 2, H 2O, CO 2) and for industrial waste gases environment (CO 2, CO, NO, NO 2, SO 2, SO 3). © Editorial office of Acta Physico-Chimica Sinica.