Outputs (3)

Understanding the reaction pathway of lithium borohydride-hydroxide-based multi-component systems for enhanced hydrogen storage (2024)
Journal Article
Munshi, S., Walker, G. S., Manickam, K., Hansen, T., Dornheim, M., & Grant, D. M. (2024). Understanding the reaction pathway of lithium borohydride-hydroxide-based multi-component systems for enhanced hydrogen storage. Journal of Materials Chemistry A, 12(41), 28326-28336. https://doi.org/10.1039/d4ta05368k

Complex hydride-metal hydroxide multicomponent hydrogen storage systems have high potential for hydrogen storage because their dehydrogenation thermodynamics can be tuned while maintaining a high hydrogen storage capacity. Out of all the ratios explo... Read More about Understanding the reaction pathway of lithium borohydride-hydroxide-based multi-component systems for enhanced hydrogen storage.

A density functional theory study of defective and doped structures of MgB2 and their interaction with hydrogen (2024)
Journal Article
Kuganathan, N., Dornheim, M., M. Grant, D., & Ling, S. (2024). A density functional theory study of defective and doped structures of MgB2 and their interaction with hydrogen. Materials Chemistry and Physics, 324, Article 129677. https://doi.org/10.1016/j.matchemphys.2024.129677

The LiBH4+MgH2 system exhibits promising potential for solid-state hydrogen storage, yet the sluggish rehydrogenation of MgB2 poses a significant challenge. In this study, we utilize density functional theory (DFT) simulations to investigate the ener... Read More about A density functional theory study of defective and doped structures of MgB2 and their interaction with hydrogen.

Destabilizing high-capacity high entropy hydrides via earth abundant substitutions: from predictions to experimental validation (2024)
Journal Article
Agafonov, A., Pineda-Romero, N., Witman, M., Nassif, V., Vaughan, G. B., Lei, L., Ling, S., Grant, D. M., Dornheim, M., Allendorf, M., Stavila, V., & Zlotea, C. (2024). Destabilizing high-capacity high entropy hydrides via earth abundant substitutions: from predictions to experimental validation. Acta Materialia, 276, Article 120086. https://doi.org/10.1016/j.actamat.2024.120086

The vast chemical space of high entropy alloys (HEAs) makes trial-and-error experimental approaches for materials discovery intractable and often necessitates data-driven and/or first principles computational insights to successfully target materials... Read More about Destabilizing high-capacity high entropy hydrides via earth abundant substitutions: from predictions to experimental validation.