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<p>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 H<sub>2</sub> molecules with B<sub>12</sub>N<sub>12</sub> 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 H<sub>2</sub> molecules, respectively. The first H<sub>2</sub> molecule was dissociatively adsorbed with strong interaction energies (− 1.71 to − 1.85&#xa0;eV), while the remaining were molecularly adsorbed with average energies between − 0.29 and − 0.38 eV/H<sub>2</sub>. Desorption temperature calculations (T<sub>D</sub> = 370–490&#xa0;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 H<sub>2</sub> 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 B<sub>12</sub>N<sub>12</sub> nanocages as model platforms for selective H<sub>2</sub> interaction and pave the way for future structural optimizations aiming at practical solid-state hydrogen storage.</p>

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

  • 期刊论文

  • 发表日期：

    2025年11月12日

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  • C. S. Sergio,
  • Natanael de Sousa Sousa

摘要

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.