文献类型：期刊文献

英文题名：First-principles calculation studies of metal-organic frameworks and their derivatives for electrochemical energy conversion and storage

作者：Fu, Yuanxiang Qiu, Wei Zhou, Sheng-Hua Huang, Hongsheng Luo, Yuhong Lin, Xiaoming Zhu, Qi-Long

第一作者：符远翔

通信作者：Luo, YH[1];Lin, XM[1];Zhu, QL[2]

机构：[1]Guizhou Inst Technol, Sch Chem Engn, Guiyang 550025, Peoples R China;[2]Guizhou Inst Technol, Key Lab Energy Chem Higher Educ Inst Guizhou Prov, Guiyang 550025, Peoples R China;[3]South China Normal Univ, Sch Chem, Guangzhou 510006, Peoples R China;[4]Chinese Acad Sci, Fujian Inst Res Struct Matter, State Key Lab Struct Chem, Fuzhou 350002, Peoples R China

第一机构：贵州理工学院化学工程学院

通信机构：corresponding author), South China Normal Univ, Sch Chem, Guangzhou 510006, Peoples R China;corresponding author), Chinese Acad Sci, Fujian Inst Res Struct Matter, State Key Lab Struct Chem, Fuzhou 350002, Peoples R China.

年份：2025

卷号：544

外文期刊名：COORDINATION CHEMISTRY REVIEWS

收录：;Scopus(收录号：2-s2.0-105010891504);WOS:【SCI-EXPANDED(收录号:WOS:001578012100001)】；

基金：The authors gratefully acknowledge the financial support for this research by the National Natural Science Foundation of China (NSFC) (52332007 and 22175174) , the high-level talent scientific research startup project of the Guizhou Institute of Technology (2023GCC021) , Guizhou Provincial Science and Technology Projects (QiankeheJiChu ZK [2022] yiban 171) , the Key Laboratory of Energy Chemistry in Higher Education Institutions of Guizhou Province (Qian Jiao Ji [2022] 035) and High School Science and Technology Talent Support Project of Guizhou Province of China (QJHKY [2022] 084) . Furthermore, the authors would like to thank the Shiyanjia lab (https:// www.shiyanjia.com ) for the language improvement.

语种：英文

外文关键词：Metal-organic framework; MOF derivative; First-principles calculations; Energy storage and conversion

摘要：Researchers are increasingly focusing on seeking for advanced electrode materials for high-performance secondary batteries and electrocatalysis. One effective method involves the density functional theory-based firstprinciples calculations, which is used to design and fabricate novel electrode materials. This computational approach predicts electronic structures, chemical bonding, and electrochemical properties at the atomic scale to evaluate their energy storage and conversion performance. Among all energy materials, metal-organic frameworks (MOFs) and their derivatives exhibit significant advantages over traditional electrode materials. These advantages include cost-effective synthesis, high specific surface area, tunable porosity, customizable functionality, electrochemical stability, and their potential to form elaborate heterostructures. First-principles calculations effectively predict the electronic structures of MOF-based materials and the mechanisms of energy conversion and storage. This review pays close attention to the adsorption and diffusivity of metal ions within the porous structures of MOFs and their derivatives, as well as their electrocatalytic behavior and structural stability under varying electrochemical conditions. The discussion begins with the significance of first-principles computation methods in electrochemistry, followed by their application in the study of the electrochemical behaviors of MOFs and derivatives in lithium-ion, sodium-ion, potassium-ion, and lithium-sulfur batteries, supercapacitors, electrocatalysis, and other battery systems. Finally, we provide mechanistic insights and demonstrate the predictive potential of first-principles calculations for the proper development and optimization of MOF-based materials for diverse energy applications.