Large-scale simulations of CO<sub>2</sub> diffusion in metal-organic frameworks with open Cu sites

Tongan Yan; Minman Tong; Qingyuan Yang; Dahuan Liu; Yandong Guo; Chongli Zhong

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Large-scale simulations of CO₂ diffusion in metal-organic frameworks with open Cu sites

Recent Advances in Adsorptive Separation Materials and Technologies | Updated：2026-01-06

- Large-scale simulations of CO₂ diffusion in metal-organic frameworks with open Cu sites
- Chinese Journal of Chemical Engineering Vol. 42, Issue 2, Pages: 1-9(2022)
- Affiliations：
  
  1. State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology,Beijing,China,100029
  2. School of Chemistry and Materials Science, Jiangsu Normal University,Xuzhou,China,221116
  3. College of Mathematics Science, Bohai University,Jinzhou,China,121013
  4. State Key Laboratory of Separation Membranes and Membrane Processes, Tiangong University,Tianjin,China,300387
- Author bio：
- Funds：
- DOI：
  CLC：
- Published：2022
- Accepted：
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diffusion in metal-organic frameworks with open Cu sites[J]. 中国化学工程学报, 2022, 42(2): 1-9.
DOI：

diffusion in metal-organic frameworks with open Cu sites[J]. 中国化学工程学报, 2022, 42(2): 1-9. DOI：

摘要

Abstract

Understanding CO

diffusion behavior in functional nanoporous materials is beneficial for improving the CO

adsorption

separation

and conversion performances. However

it is a great challenge for studying the diffusion process in experiments. Herein

diffusion in 962 metal-organic frameworks (MOFs) with open Cu sites was systematically investigated by theoretical methods in the combination of molecular dynamic simulations and density functional theory (DFT) calculations. A specific force field was derived from DFT-D2 method combined with Grimme's dispersion-corrected (D2) density functional to well describe the interaction energies between Cu and CO

. It is observed that the suitable topology is conductive to CO

diffusion

and 2D-MOFs are more flexible in tuning and balancing the CO

adsorption and diffusion behaviors than 3D-MOFs. In addition

analysis of diffusive trajectories and the residence times on different positions indicate that CO

diffusion is mainly along with the frameworks in these MOFs

jumping from one strong adsorption site t

o another. It is also influenced by the electrostatic interaction of the frameworks. Therefore

the obtained information may provide useful guidance for the rational design and synthesis of MOFs with enhanced CO

diffusion performance for specific applications.

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Large-scale simulations of CO2 diffusion in metal-organic frameworks with open Cu sites

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摘要

Abstract

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Large-scale simulations of CO₂ diffusion in metal-organic frameworks with open Cu sites