Mechanism of formaldehyde and benzene adsorption on UIO-66 in coordination with gaseous H2O2 using density functional theory

Formaldehyde and benzene adsorption on UIO-66 in coordination with gaseous H2O2 is an efficient and recyclable method for removing formaldehyde and benzene. In this study, the interaction mechanism of formaldehyde and benzene coordinated with UIO-66 under the existence of H2O2 was studied using density functional theory. The results showed that the decomposition of H2O2 by UIO-66 was promoted to produce highly oxidizing hydroxyl groups. The structure of formaldehyde obviously changed in H2O2/UIO-66 system after equilibrium. The C-H bond of HCHO molecule was easy to break at different adsorption sites of UIO-66. Comparatively, benzene with distorted ring structure tended to chemically bound to the carbon site of UIO-66, but the decomposition of benzene was difficult. Density of states analysis showed that the adsorption between C6H6 and UIO-66 was chemisorption. The study is of great significance for providing theoretical guidance to the removal of organic pollutants from exhaust gas by UIO-66.