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Updated: Dec 24, 2025

Reaction Kinetics and Combustion Dynamics of I4O9 and Aluminum Mixtures
Published on: November 7, 2016
Mechanism study of enhanced interaction between gaseous elemental mercury and hydroxylated UIO-66
Changsong Zhou1, Wenxin Zhu2, Xiong Chang2
1Engineering Laboratory of Energy System Process Conversion and Emission Reduction Technology of Jiangsu Province, School of Energy and Mechanical Engineering, Nanjing Normal University, Nanjing, 210042, China. cszhou@njnu.edu.cn.
Abstract:
Novel hydroxylated UIO-66 for gaseous elemental mercury (Hg0) removal has been considered to be an emerging method because of its economical and reusable property. Density functional theory studies were investigated to reveal the enhanced heterogeneous interaction mechanisms between mercury and hydroxylated UIO-66 with and without the presence of H2O2 vapor. The adsorption and dissociation of H2O2 and the generation mechanism of surface hydroxyls on UIO-66 were investigated. Results indicated that H2O2 preferred to disconnect the O-O bond followed by the generation of two hydroxyls in the presence of H2O2. The hydroxyl adsorbed on UIO-66 and formed the UIO-66 hydroxylation product. The interaction performances between Hg0, H2O2, and UIO-66 as well as the interaction performances between Hg0 and hydroxylated UIO-66 systems were both evaluated through binding energy and the Mulliken charge analysis. Interacted energies indicated thermodynamically favorable processes of Hg-OH formation on hydroxylated UIO-66. The Mulliken charge changes revealed an oxidative process of mercury.
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