Seunghee Han, Byoung Gwan Lee, Dae-Woon Lim, Jihan Kim
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引用次数: 0
Abstract
Recently, metal–organic frameworks (MOFs) have demonstrated their potential as solid-state electrolytes in proton exchanged membrane fuel cells. However, the number of MOFs reported to exhibit proton conductivity remains limited, and the mechanisms underlying this phenomenon have not been fully elucidated, complicating the design of proton-conductive MOFs. In response, we developed a comprehensive database of proton-conductive MOFs and applied machine learning techniques to predict their proton conductivity. Our approach included the construction of both descriptor-based and transformer-based models. Notably, the transformer-based transfer learning (Freeze) model performed the best with a mean absolute error (MAE) of 0.91, suggesting that the proton conductivity of MOFs can be estimated within 1 order of magnitude using this model. Additionally, we employed feature importance and principal component analysis to explore the factors influencing the proton conductivity. The insights gained from our database and machine learning model are expected to facilitate the targeted design of proton-conductive MOFs.
期刊介绍:
The journal Chemistry of Materials focuses on publishing original research at the intersection of materials science and chemistry. The studies published in the journal involve chemistry as a prominent component and explore topics such as the design, synthesis, characterization, processing, understanding, and application of functional or potentially functional materials. The journal covers various areas of interest, including inorganic and organic solid-state chemistry, nanomaterials, biomaterials, thin films and polymers, and composite/hybrid materials. The journal particularly seeks papers that highlight the creation or development of innovative materials with novel optical, electrical, magnetic, catalytic, or mechanical properties. It is essential that manuscripts on these topics have a primary focus on the chemistry of materials and represent a significant advancement compared to prior research. Before external reviews are sought, submitted manuscripts undergo a review process by a minimum of two editors to ensure their appropriateness for the journal and the presence of sufficient evidence of a significant advance that will be of broad interest to the materials chemistry community.