Hydrogen adsorption on titanium- and strontium-decorated graphene using first-principles study

The widespread adoption of hydrogen fuel is heavily constrained by the lack of efficient storage materials. Graphene offers exceptional physical properties for high-capacity storage; however, its pristine surface lacks the active sites necessary for strong chemical binding. Although introducing metal decoration for the graphene is a known strategy to enhance surface reactivity, the complex interplay between the dopant, the carbon lattice, and hydrogen requires atomic-level clarification.