Researchers from the University of Porto, including Jose A. S. Laranjeira, Warda Elaggoune, Nicolas F. Martins, Xihao Chen, and Julio R. Sambrano, have published a study in the Journal of Physical Chemistry C exploring a novel approach to enhance hydrogen storage capabilities. Their work focuses on improving the efficiency and capacity of solid-state hydrogen storage, a critical component for next-generation energy systems.
Hydrogen storage is a key challenge in the transition to clean energy, as it requires materials that can safely and efficiently store and release hydrogen. Current technologies often fall short of the U.S. Department of Energy’s targets for gravimetric capacity and operational efficiency. The researchers investigated the potential of irida-graphene (IG), a material previously shown to have promising hydrogen storage properties when decorated with lithium (Li) atoms. However, Li-decorated IG has limitations, including a maximum capacity of around 7 weight percent (wt%) and potential issues with Li clustering over repeated use cycles.
To address these challenges, the team explored the use of superalkali OLi3 clusters to decorate IG. Superalkalis are compounds that exhibit stronger binding energies and enhanced stability compared to traditional alkali metals like lithium. The researchers employed first-principles calculations to study the interaction between OLi3 clusters and IG. They found that OLi3 clusters bind strongly to IG with a binding energy of -3.24 eV, indicating a robust interaction.
The OLi3-decorated IG (OLi3@IG) complex demonstrated a significant improvement in hydrogen storage capacity, capable of hosting up to 12 hydrogen molecules. This results in an optimal maximum storage capacity of 10.00 wt%, surpassing the capacity of Li-decorated IG. Additionally, the study found that hydrogen molecules can be efficiently released from the OLi3@IG complex at operating temperatures under ambient conditions, as indicated by the release temperature (TR) and ab initio molecular dynamics (AIMD) simulations.
The findings highlight the potential of OLi3-decorated irida-graphene as a promising candidate for reversible hydrogen storage. This advancement could contribute to the development of more efficient and scalable hydrogen storage technologies, supporting the broader adoption of hydrogen as a clean energy carrier. The research was published in the Journal of Physical Chemistry C, providing a foundation for further exploration and optimization of hydrogen storage materials.
This article is based on research available at arXiv.