I have personally worked on many of these projects, and I consider the following paper as the most simplistic benchmark (as well as the Holy Grail) to better understand the properties of interest that need to be computed for energy storage materials, with necessary proof on why each of such properties are significant: High capacity reversible hydrogen storage in titanium doped 2D carbon allotrope Ψ-graphene: Density Functional Theory investigations
From the computational point of view, involving methodologies like DFT (Density Functional Theory), the following properties would be of prime interest:
- Density of States at the Fermi level, relation with magnetic nature and conductivity
- Density of States above and below the Fermi level, relation with details on the charge transfer occurring within the constituent atoms
- Density (in g/cm3 trivially obtained from unit cell mass/volume)
- Kinetics of the desired electrochemical reactions, related with charging time
- MD Simulations are to be run to check for stability at higher operating temperatures.
- Diffusion Energy Barrier Calculations need to be performed and illustrated
I have personally worked on many of these projects, and I consider the following paper as the most simplistic benchmark (as well as the Holy Grail) to better understand the properties of interest that need to be computed for energy storage materials, with necessary proof on why each of such properties are significant: High capacity reversible hydrogen storage in titanium doped 2D carbon allotrope Ψ-graphene: Density Functional Theory investigations