Identifying MOFs for electrochemical energy storage via density functional theory and machine learning

Electrochemical energy storage (EES) systems demand electrode materials with high power density, energy density, and long cycle life. Metal-organic frameworks (MOFs) are promising electrode materials, while new MOFs with high conductivity, high stability, and abundant redox-reactive sites are demanded to meet the growing needs of EES. Density Functional Theory (DFT) could calculate these properties of MOFs and provide atomic-level insights into the mechanisms, based on which machine learning (ML) can screen MOFs for EES efficiently. In this review, we first review the exploration of mechanisms based on DFT calculations. We focus on the conductivity, stability, and reactivity of MOFs in EES systems. Then, we review the steps to apply ML in screening MOFs. Establishing datasets of MOFs, extracting features from MOF structure, and applying ML in screening MOFs are discussed. Finally, the review proposes the future avenue of DFT and ML to make up the gaps in the knowledge of MOFs.