To create hydrogen a more sustainable energy source is significant to create capable hydrogen storage materials reversed at room temperature. This study employ density functional theory (DFT) to examine the hydrogen storage capabilities of \(\gamma\) -C3Sb4 nanotubes that have been changed by yttrium (Y). Our findings show that Y atoms are strongly anchored in the nanotubes structure due to robust hybridization between Y-d and Sb-p orbitals, resulting in a significant diffusion barrier (3.40 eV) that inhibits metal clustering, even at elevated temperatures (600 K). Each Sc site can hold 6.5 wt% of H2 molecules, has an optimal average adsorption energy of − 0.35 eV/H2, and a desorption temperature of 380 K. This means that hydrogen can be released efficiently at temperatures close to room temperature while using as little energy as possible. Charge density and electronic structure analyses validate the essential function of Kubas interactions, defined by charge transfer between Y-d and C-s orbitals, in promoting reversible H2 binding. These results show that Y-modified \(\gamma\) -C3Sb4 are a very promising option for storing hydrogen in a practical way. They have a high capacity, are thermally stable, and have good adsorption–desorption kinetics for energy applications.
