Metallic Hydrides Nanostructures for the Storage of Hydrogen

Solid-state hydrogen storage in MgH2 has strong potential due to its high energy density, but it is limited by technical constraints. Dehydrogenation requires high temperatures (300–400?°C), which are unsuitable for many applications, and the hydrogen release kinetics remain slow because of the low diffusion within the crystalline structure.
To address these challenges, our project adopts an integrated approach combining theoretical modeling and experimental synthesis. On the theoretical side, DFT, Monte Carlo, and molecular dynamics simulations will be performed on nanostructured hydrides. The effects of single doping and co-doping with transition metals (Co, Ti, V, Fe, Ni) will be studied to improve reactivity and reduce the dehydrogenation temperature. Experimentally, MgH2 nanostructures will be synthesized via solution-based chemistry in the presence of various catalysts, including oxides, halides, and metals. The resulting powders and pellets will be characterized to analyze the mechanisms of hydrogen absorption and desorption.The overall objective is to better understand and optimize the thermodynamic and kinetic properties of nanostructured hydrides, with the goal of developing more efficient, fast, and safe solid-state hydrogen storage systems for long-term applications.

Faculty Supervisor:

Jean-Michel Nunzi

Student:

Partner:

Université Mohammed V de Rabat

Discipline:

Physics

Sector:

Green/Alternative Energy

University:

Queen's University

Program: