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| Main Authors: | , , , , , , , |
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| Format: | Preprint |
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2025
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2509.04039 |
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| _version_ | 1866912671507415040 |
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| author | Jang, Seong-Hoon Zhang, Di Tran, Hung Ba Jia, Xue Konno, Kiyoe Sato, Ryuhei Orimo, Shin-ichi Li, Hao |
| author_facet | Jang, Seong-Hoon Zhang, Di Tran, Hung Ba Jia, Xue Konno, Kiyoe Sato, Ryuhei Orimo, Shin-ichi Li, Hao |
| contents | Designing metal hydrides for hydrogen storage remains a longstanding challenge due to the vast compositional space and complex structure-property relationships. Herein, for the first time, we present physically interpretable models for predicting two key performance metrics, gravimetric hydrogen density $w$ and equilibrium pressure $P_{\rm eq,RT}$ at room temperature, based on a minimal set of chemically meaningful descriptors. Using a rigorously curated dataset of $5,089$ metal hydride compositions from our recently developed Digital Hydrogen Platform (\it{DigHyd}) based on large-scale data mining from available experimental literature of solid-state hydrogen storage materials, we systematically constructed over $1.6$ million candidate models using combinations of scalar transformations and nonlinear link functions. The final closed-form models, derived from $2$-$3$ descriptors each, achieve predictive accuracies on par with state-of-the-art machine learning methods, while maintaining full physical transparency. Strikingly, descriptor-based design maps generated from these models reveal a fundamental trade-off between $w$ and $P_{\rm eq,RT}$: saline-type hydrides, composed of light electropositive elements, offer high $w$ but low $P_{\rm eq,RT}$, whereas interstitial-type hydrides based on heavier electronegative transition metals show the opposite trend. Notably, Be-based systems, such as Be-Na alloys, emerge as rare candidates that simultaneously satisfy both performance metrics, attributed to the unique combination of light mass and high molar density for Be. Our models indicate that Be-based systems may offer renewed prospects for approaching these benchmarks. These results provide chemically intuitive guidelines for materials design and establish a scalable framework for the rational discovery of materials in complex chemical spaces. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2509_04039 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Physically Interpretable Descriptors Drive the Materials Design of Metal Hydrides for Hydrogen Storage Jang, Seong-Hoon Zhang, Di Tran, Hung Ba Jia, Xue Konno, Kiyoe Sato, Ryuhei Orimo, Shin-ichi Li, Hao Materials Science Designing metal hydrides for hydrogen storage remains a longstanding challenge due to the vast compositional space and complex structure-property relationships. Herein, for the first time, we present physically interpretable models for predicting two key performance metrics, gravimetric hydrogen density $w$ and equilibrium pressure $P_{\rm eq,RT}$ at room temperature, based on a minimal set of chemically meaningful descriptors. Using a rigorously curated dataset of $5,089$ metal hydride compositions from our recently developed Digital Hydrogen Platform (\it{DigHyd}) based on large-scale data mining from available experimental literature of solid-state hydrogen storage materials, we systematically constructed over $1.6$ million candidate models using combinations of scalar transformations and nonlinear link functions. The final closed-form models, derived from $2$-$3$ descriptors each, achieve predictive accuracies on par with state-of-the-art machine learning methods, while maintaining full physical transparency. Strikingly, descriptor-based design maps generated from these models reveal a fundamental trade-off between $w$ and $P_{\rm eq,RT}$: saline-type hydrides, composed of light electropositive elements, offer high $w$ but low $P_{\rm eq,RT}$, whereas interstitial-type hydrides based on heavier electronegative transition metals show the opposite trend. Notably, Be-based systems, such as Be-Na alloys, emerge as rare candidates that simultaneously satisfy both performance metrics, attributed to the unique combination of light mass and high molar density for Be. Our models indicate that Be-based systems may offer renewed prospects for approaching these benchmarks. These results provide chemically intuitive guidelines for materials design and establish a scalable framework for the rational discovery of materials in complex chemical spaces. |
| title | Physically Interpretable Descriptors Drive the Materials Design of Metal Hydrides for Hydrogen Storage |
| topic | Materials Science |
| url | https://arxiv.org/abs/2509.04039 |