Density functional theory simulations of complex hydride and carbon-based hydrogen storage materials

Area of Science:

• Materials Science, Computational Chemistry, Chemical Engineering

Background:

• Hydrogen storage is a critical challenge for clean energy technologies.
• Developing efficient and safe hydrogen storage materials requires advanced computational tools.
• Existing materials often face limitations in terms of capacity, kinetics, or operating conditions.

Purpose of the Study:

• To critically review the mechanisms of density functional theory (DFT) simulations.
• To assess the relevance of DFT in evaluating, developing, and discovering new materials for hydrogen storage.
• To provide insights for both experimentalists and theorists in the field.

Main Methods:

• Focus on established classes of hydrogen storage materials: metal hydrides, amides, and borohydrides.
• Analysis of bare and transition metal-doped carbon systems.
• Evaluation of DFT's utility in pre-screening thermally destabilized reaction paths.

Main Results:

• DFT simulations offer a powerful framework for understanding material properties.
• DFT can effectively predict reaction pathways and material stability.
• The review synthesizes findings on metal-based and carbon-based hydrogen storage systems.

Conclusions:

• DFT simulations are indispensable for accelerating the discovery of novel hydrogen storage materials.
• This review provides a comprehensive overview of DFT applications in hydrogen storage research.
• DFT facilitates the rational design and pre-screening of promising candidates, reducing experimental efforts.