Theoretical investigation of H2 adsorption on B12N12 nanocages decorated with Y, Zr, and Nb: stability, electronic properties and dynamic behavior

Understanding hydrogen adsorption mechanisms on nanostructured materials is essential for advancing safe and efficient hydrogen-based energy technologies. In this study, we performed a Density Functional Theory (DFT) investigation to evaluate the interaction of H2 molecules with B12N12 nanocages decorated with Y, Zr, and Nb. The most stable configurations, Y@b64, Zr@r4e, and Nb@b66—adsorbed up to 5, 4, and 3 H2 molecules, respectively. The first H2 molecule was dissociatively adsorbed with strong interaction energies (− 1.71 to − 1.85 eV), while the remaining were molecularly adsorbed with average energies between − 0.29 and − 0.38 eV/H2. Desorption temperature calculations (TD = 370–490 K) indicated favorable retention at ambient conditions and potential for controlled release. Molecular dynamics (MD) simulations (500 ps) revealed partial desorption, with 3, 2, and 1 H2 molecules retained in Y@b64, Zr@r4e, and Nb@b66, respectively. The corresponding gravimetric hydrogen content values were below the DOE. Nevertheless, the systems exhibit adsorption behavior comparable to Ti- and Nb-decorated fullerenes and graphene-based materials. These results highlight the potential of B12N12 nanocages as model platforms for selective H2 interaction and pave the way for future structural optimizations aiming at practical solid-state hydrogen storage.