Work

Understanding the effects of water on the capture of gaseous elemental mercury in UiO-66 using flexible force fields: A computational study

Year: 2025

Type: article

Abstract: This study investigates the adsorption and separation properties of elemental mercury in UiO-66 at 393 K under varying humidity conditions using the Grand Canonical Ensemble Monte Carlo (GCMC) and molecular dynamics (MD) techniques. The results reveal that the presence of water significantly enhances the adsorption of elemental mercury across different relative humidity levels. Detailed analyses of free energy and structural properties indicate a preference for water to occupy the corners of tetrahedral cages in UiO-66. Here, water exhibits stronger interactions compared to Hg 0 , which predominantly occupies the tetrahedral cages. Moreover, MD simulations demonstrate that while Hg 0 ′s self-diffusion coefficient remains stable at lower water loadings, it decreases dramatically at higher loadings (32 molecules per supercell) due to clustering effects that impede diffusion. Further analysis of the velocity autocorrelation functions shows that, at elevated water loadings, the rapid clustering of water significantly affects the motion of Hg 0 .

Source: Chemical Engineering Science

DOI: 10.1016/j.ces.2025.121596

Authors: Yueyang Xu, Yiting Han, Fahua Zhu, Zhaoping Zhong, Yongping Zeng

Institutions: China Energy Science and Technology Research Institute Co., Ltd. (China), Southeast University, Yangzhou University

Language: English

Topic: Metal-Organic Frameworks: Synthesis and Applications

Subfield: Inorganic Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $4,050

Funders: National Natural Science Foundation of China, Chinese Academy of Sciences