# Machine learning driven search of hydrogen storage materials

arXiv: https://arxiv.org/abs/2503.04027 · HTML: https://mlsanity.com/paper/2503.04027/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 1 of its 83 references that are in the map.
- First posted on arXiv 6 Mar 2025.

## Builds on (most cited first, 1 of 1)

- [Automated Machine Learning: State-of-The-Art and Open Challenges](https://mlsanity.com/paper/1906.02287/) (2019)

## Abstract (arXiv)

The transition to a low-carbon economy demands efficient and sustainable energy-storage solutions, with hydrogen emerging as a promising clean-energy carrier and with metal hydrides recognized for their hydrogen-storage capacity. Here, we leverage machine learning (ML) to predict hydrogen-to-metal (H/M) ratios and solution energy by incorporating thermodynamic parameters and local lattice distortion (LLD) as key features. Our best-performing ML model provides improvements to H/M ratios and solution energies over a broad class of ternary alloys (easily extendable to multi-principal-element alloys), such as Ti-Nb-X (X = Mo, Cr, Hf, Ta, V, Zr) and Co-Ni-X (X = Al, Mg, V). Ti-Nb-Mo alloys reveal compositional effects in H-storage behavior, in particular Ti, Nb, and V enhance H-storage capacity, while Mo reduces H/M and hydrogen weight percent by 40-50%. We attributed to slow hydrogen kinetics in molybdenum rich alloys, which is validated by our pressure-composition isotherm (PCT) experiments on pure Ti and Ti5Mo95 alloys. Density functional theory (DFT) and molecular simulations also confirm that Ti and Nb promote H diffusion, whereas Mo hinders it, highlighting the interplay between electronic structure, lattice distortions, and hydrogen uptake. Notably, our Gradient Boosting Regression model identifies LLD as a critical factor in H/M predictions. To aid material selection, we present two periodic tables illustrating elemental effects on (a) H2 wt% and (b) solution energy, derived from ML, and provide a reference for identifying alloying elements that enhance hydrogen solubility and storage.