期刊
APPLIED SURFACE SCIENCE
卷 567, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.apsusc.2021.150831
关键词
UIO-66; Formaldehyde; Benzene; Density functional theory; Adsorption
类别
资金
- National Natural Science Foundation of China (NSFC) [51906114]
- Natural Science Foundation of Jiangsu Province [BK20180731]
- China Postdoctoral Science Foundation [2018T621779]
- Foundation of State Key Labora-tory of Coal Combustion [FSKLCCA2001]
The study found that the presence of UIO-66 can enhance the removal of formaldehyde and benzene with the coordination of gaseous H2O2, providing theoretical guidance for the purification of organic pollutants.
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.
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