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

被引：2
作者：
Zhu, Wenxin [1 ]
Chang, Xiong [1 ]
Ding, Ding [1 ]
Zhou, Changsong [1 ]
Wu, Hao [1 ]
Zhang, Zhen [1 ]
Yang, Hongmin [1 ]
Sun, Lushi [2 ]
Zhou, Yaming [3 ]
机构：
[1] Nanjing Normal Univ, Sch Energy & Mech Engn, Engn Lab Energy Syst Proc Convers & Emiss Reduct, Nanjing 210023, Jiangsu, Peoples R China
[2] Huazhong Univ Sci & Technol, State Key Lab Coal Combust, Wuhan 430074, Peoples R China
[3] Shanghai Res Inst Chem Ind Co Ltd, Shanghai, Peoples R China
来源：
APPLIED SURFACE SCIENCE | 2021年 / 567卷
基金：
中国博士后科学基金; 中国国家自然科学基金;
关键词：
UIO-66; Formaldehyde; Benzene; Density functional theory; Adsorption; METAL-ORGANIC FRAMEWORK; ELEMENTAL MERCURY; OXIDATION MECHANISM; VOCS; DESORPTION; CATALYST; REMOVAL; ZEOLITE; HYDROCARBONS; EXCHANGE;
D O I：
10.1016/j.apsusc.2021.150831
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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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页数：8
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