Metal-organic frameworks as cathode electrocatalysts for Li-O2 batteries: A computational study of NiBTC and CuBTC by molecular dynamic simulation

作     者：Sadeghi, Ali Ghaffarinejad, Ali Alemnezhad, Mohammad Mahdi 

作者机构：Iran Univ Sci & Technol Fac Chem Res Lab Real Samples Anal Tehran *** Iran Iran Univ Sci & Technol Electroanalyt Chem Res Ctr Tehran *** Iran 

出 版 物：《CHEMICAL PHYSICS LETTERS》 (Chem. Phys. Lett.)

年 卷 期：2025年第862卷

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 0702[理学-物理学] 

基　　金：Iran University of Science and Tech-nology (IUST) 

主　　题：Lithium-oxygen batteries Metal-organic framework Molecular dynamic Simulation Computational study 

摘      要：This study investigates metal-organic frameworks (MOFs) as cathode electrocatalysts for lithium-oxygen batteries, comparing NiBTC and CuBTC. Using molecular dynamics simulations and geometry optimization, the structural and electrochemical behaviors were examined. The oxygen reduction reaction (ORR) mechanisms identified the rate-determining steps: LiO2 formation for CuBTC and initial lithiation for NiBTC. Interaction energy calculations showed NiBTC s superior adsorption and stability for LiO2 and Li2O2 intermediates. Gibbs free energy changes demonstrated higher ORR feasibility on NiBTC, indicating its potential as a more efficient cathode electrocatalyst. This analysis provides insights into optimizing MOF-based cathodes for advanced energy storage applications.