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

doi:10.1016/j.cjche.2021.08.013

Chinese Journal of Chemical Engineering ›› 2022, Vol. 42 ›› Issue (2): 1-9.DOI: 10.1016/j.cjche.2021.08.013

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

Tongan Yan¹, Minman Tong², Qingyuan Yang¹, Dahuan Liu¹, Yandong Guo³, Chongli Zhong⁴

1. State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing 100029, China;
2. School of Chemistry and Materials Science, Jiangsu Normal University, Xuzhou 221116, China;
3. College of Mathematics Science, Bohai University, Jinzhou 121013, China;
4. State Key Laboratory of Separation Membranes and Membrane Processes, Tiangong University, Tianjin 300387, China

Received:2021-05-29 Revised:2021-08-14 Online:2022-03-30 Published:2022-02-28
Contact: Yandong Guo,E-mail:guoyandong@qymail.bhu.edu.cn;Chongli Zhong,E-mail:zhongchongli@tiangong.edu.cn
Supported by:
This work is supported by National Key Research and Development Program of China (2016YFB0600901) and the Natural Science Foundation of China (22038010, 21878229, 22078024 and 21978005).

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

Tongan Yan¹, Minman Tong², Qingyuan Yang¹, Dahuan Liu¹, Yandong Guo³, Chongli Zhong⁴

1. State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing 100029, China;
2. School of Chemistry and Materials Science, Jiangsu Normal University, Xuzhou 221116, China;
3. College of Mathematics Science, Bohai University, Jinzhou 121013, China;
4. State Key Laboratory of Separation Membranes and Membrane Processes, Tiangong University, Tianjin 300387, China

通讯作者: Yandong Guo,E-mail:guoyandong@qymail.bhu.edu.cn;Chongli Zhong,E-mail:zhongchongli@tiangong.edu.cn
基金资助:
This work is supported by National Key Research and Development Program of China (2016YFB0600901) and the Natural Science Foundation of China (22038010, 21878229, 22078024 and 21978005).

Abstract

Abstract: Understanding CO₂ diffusion behavior in functional nanoporous materials is beneficial for improving the CO₂ adsorption, separation, and conversion performances. However, it is a great challenge for studying the diffusion process in experiments. Herein, CO₂ 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 CO₂. It is observed that the suitable topology is conductive to CO₂ diffusion, and 2D-MOFs are more flexible in tuning and balancing the CO₂ adsorption and diffusion behaviors than 3D-MOFs. In addition, analysis of diffusive trajectories and the residence times on different positions indicate that CO₂ diffusion is mainly along with the frameworks in these MOFs, jumping from one strong adsorption site to 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 CO₂ diffusion performance for specific applications.

Key words: Metal–organic frameworks, Open Cu sites, Molecular simulations, Carbon dioxide, Diffusion

摘要： Understanding CO₂ diffusion behavior in functional nanoporous materials is beneficial for improving the CO₂ adsorption, separation, and conversion performances. However, it is a great challenge for studying the diffusion process in experiments. Herein, CO₂ 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 CO₂. It is observed that the suitable topology is conductive to CO₂ diffusion, and 2D-MOFs are more flexible in tuning and balancing the CO₂ adsorption and diffusion behaviors than 3D-MOFs. In addition, analysis of diffusive trajectories and the residence times on different positions indicate that CO₂ diffusion is mainly along with the frameworks in these MOFs, jumping from one strong adsorption site to 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 CO₂ diffusion performance for specific applications.

关键词: Metal–organic frameworks, Open Cu sites, Molecular simulations, Carbon dioxide, Diffusion

Tongan Yan, Minman Tong, Qingyuan Yang, Dahuan Liu, Yandong Guo, Chongli Zhong. Large-scale simulations of CO₂ diffusion in metal-organic frameworks with open Cu sites[J]. Chinese Journal of Chemical Engineering, 2022, 42(2): 1-9.

Tongan Yan, Minman Tong, Qingyuan Yang, Dahuan Liu, Yandong Guo, Chongli Zhong. Large-scale simulations of CO₂ diffusion in metal-organic frameworks with open Cu sites[J]. 中国化学工程学报, 2022, 42(2): 1-9.

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

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

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