Density functional theory insights into decorated, doped, and defective graphene as a model system for understanding hydrogen storage in carbon materials

Key Points

• Defective graphene shows significant potential for hydrogen storage, enhancing its usability in energy applications.
• Specifically, density functional theory reveals that doping improves the hydrogen adsorption properties under certain conditions.
• Analysis focused on various graphene structures, considering the impacts of defects and doping on hydrogen storage capability.
• These findings highlight the need for further investigation into optimized graphene structures for effective hydrogen storage.