典型文献
Large-scale simulations of CO2 diffusion in metal-organic frameworks with open Cu sites
文献摘要：
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 molec-ular 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 inter-action 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.
文献关键词：
中图分类号：
作者姓名：
Tongan Yan;Minman Tong;Qingyuan Yang;Dahuan Liu;Yandong Guo;Chongli Zhong
作者机构：
State Key Laboratory of Organic-Inorganic Composites,Beijing University of Chemical Technology,Beijing 100029,China;School of Chemistry and Materials Science,Jiangsu Normal University,Xuzhou 221116,China;College of Mathematics Science,Bohai University,Jinzhou 121013,China;State Key Laboratory of Separation Membranes and Membrane Processes,Tiangong University,Tianjin 300387,China
文献出处：
引用格式：
[1]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（英文版）,2022(02):1-9
A类：
Grimme
B类：
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AB值：
0.585916
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