Theoretical Study of H۲ Storage Capacity on Na-Graphdiyne Structure

This study explores the use of sodium-decorated Graphdiyne (GDY) nanosheets for hydrogen storage.Na-decorated GDY structures exhibit higher hydrogen adsorption energies and capacities, resulting in asignificant increase in storage capacity of up to ۱۳.۸ wt. %. These findings suggest that modified GDY structureshold promise for hydrogen storage applications

کلیدواژه ها:

Graphdiyne (GDY) ، hydrogen storage ، DFT-D۲.