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AI Maps Material Properties for Better Hydrogen Storage

A research team led by Tohoku University has established a data-driven design framework for advanced interstitial metal hydrides, addressing a longstanding bottleneck in solid-state hydrogen storage. While hydrogen serves as a highly efficient renewable energy carrier, developing safe, high-capacity storage materials remains constrained by a persistent trade-off between hydrogen uptake capacity and room-temperature release pressure. To resolve this, the investigators combined the curated DigHyd experimental database with GoodRegressor, a symbolic regression algorithm capable of deriving human-readable physical equations from complex datasets. The analysis successfully decouples the competing performance metrics. Hydrogen capacity was found to correlate primarily with the average metal-atom radius and thermal conductivity, indicating that optimal storage occurs in structures with a radius near 1.47 angstroms and a compliant lattice. In contrast, equilibrium pressure at ambient temperature is governed by elastic characteristics, specifically the shear modulus and Poisson ratio. This separation of roles provides a clear, interpretable blueprint: researchers can independently adjust atomic geometry and lattice flexibility to maximize capacity while modulating structural stiffness to maintain near-atmospheric operating pressures. Applying this framework, the team identified viable composition pathways for several prominent hydride classes, including body-centered cubic alloys, Laves phases, LaNi5-type compounds, and TiFe-type materials. Distinguished Professor Hao Li and Associate Professor Seong-Hoon Jang emphasize that while the proposed compositions require laboratory validation, the methodology substantially narrows the search space and minimizes costly trial-and-error approaches. Published in Chemical Science, this physics-informed strategy not only accelerates solid hydrogen storage development but also establishes a scalable template for optimizing other energy materials, such as ionic hydrides and solid-state electrolytes.

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