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Updated: Dec 28, 2025
Synthesis of Zeolites Using the ADOR Assembly-Disassembly-Organization-Reassembly Route
Published on: April 3, 2016
Computational characterization of halogen vapor attachment, diffusion and desorption processes in zeolitic
Dejie Li1, Ying Han2, Deqiang Li2,3
1College of Chemistry, Chemical Engineering and Materials Science, Collaborative Innovation Center of Functionalized Probes for Chemical Imaging in Universities of Shandong, Key Laboratory of Molecular and Nano Probes, Ministry of Education, Shandong Provincial Key Laboratory of Clean Production of Fine Chemicals, Shandong Normal University, Jinan, 250014, P. R. China. wangyi3528@163.com.
Computational simulations reveal how halogen vapors like chlorine, bromine, and iodine interact with zeolitic imidazolate framework-8 (ZIF-8). This study details their attachment, diffusion, and desorption within the ZIF-8 pores, offering insights into gas adsorption in porous materials.
Area of Science:
- Materials Science
- Computational Chemistry
- Physical Chemistry
Background:
- Zeolitic imidazolate frameworks (ZIFs) are promising porous materials for gas storage and separation.
- Understanding gas-molecule interactions within ZIFs is crucial for optimizing their performance.
- Halogen vapors pose unique challenges due to their reactivity and molecular size.
Purpose of the Study:
- To computationally characterize the attachment, diffusion, and desorption of Cl2, Br2, and I2 in ZIF-8.
- To elucidate the molecular mechanisms governing halogen vapor interactions with the ZIF-8 framework.
- To provide insights into the adsorption and desorption behavior of halogens in porous materials.
Main Methods:
- Density Functional Theory (DFT) based computational simulations.
- Molecular dynamics simulations to study diffusion and reorientation.
- Analysis of interaction energies, diffusion pathways, and molecular arrangements.
Main Results:
- Calculated attachment energies: Cl2 (-55.2 kJ/mol), Br2 (-48.5 kJ/mol), I2 (-43.0 kJ/mol).
- Cl2 disrupts the ZIF-8 framework; Br2 causes surface deformation; I2 reorients linkers.
- Halogens diffuse vertically through apertures with linker swing effects; Br2 induces larger linker rotations.
- ZIF-8 cages accommodate up to 7 Br2 or 5 I2 molecules, with distinct packing arrangements.
Conclusions:
- The study provides a detailed molecular-level understanding of halogen vapor interactions within ZIF-8.
- Findings highlight the varying impact of different halogens on ZIF-8 structure and dynamics.
- Results are valuable for designing ZIF-based materials for selective halogen capture and separation.
