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<p>In present work, we theoretically designed and addressed the H<sub>2</sub> uptake properties of TM<sub>2</sub>C<sub>16</sub> (TM = Sc, Ti) cages originating from C<sub>20</sub> to overcome TM clustering. The Sc<sub>2</sub>C<sub>16</sub>/Ti<sub>2</sub>C<sub>16</sub> cluster can adsorb a maximum of 12/10 H<sub>2</sub> molecules with a gravimetric H<sub>2</sub> uptake capacity of 7.85/6.50 wt% and a volumetric density of 97.39/83.10&#xa0;g H<sub>2</sub>·L<sup>− 1</sup>, surpassing the target set by the US-DOE for onboard hydrogen storage in light-duty vehicles. For Sc<sub>2</sub>C<sub>16</sub>(H<sub>2</sub>)<sub>12</sub>, 4 H<sub>2</sub> molecules are decomposed into H atoms and bonded with the parent body, forming Sc<sub>2</sub>C<sub>16</sub>H<sub>4</sub>(H<sub>2</sub>)<sub>10</sub>. The average binding energy of Sc<sub>2</sub>C<sub>16</sub>H<sub>4</sub>(H<sub>2</sub>)<sub>2n</sub> and Ti<sub>2</sub>C<sub>16</sub>(H<sub>2</sub>)<sub>2n</sub> (<i>n</i> = 1–5) fall within the ideal range for reversible hydrogen storage. The results of Gibbs free energy correction suggest that all H<sub>2</sub> molecules adsorbed in molecular form in Sc<sub>2</sub>C<sub>16</sub>H<sub>4</sub>(H<sub>2</sub>)<sub>2n</sub> and Ti<sub>2</sub>C<sub>16</sub>(H<sub>2</sub>)<sub>2n</sub> (<i>n</i> = 1–5) can be efficiently adsorbed and desorbed under atmospheric pressure. The reversible characteristics of the adsorption/desorption cycle were verified through ADMP-MD simulations. The thermodynamic analysis indicates that the majority of the adsorbed hydrogen molecules in Sc<sub>2</sub>C<sub>16</sub>H<sub>4</sub>(H<sub>2</sub>)<sub>10</sub>/Ti<sub>2</sub>C<sub>16</sub>(H<sub>2</sub>)<sub>10</sub> can be desorbed under practical temperature and pressure conditions, with a practical capacity of 5.31/5.60 wt%, being close to the target specified by the US-DOE.</p>

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Sc/Ti functionalized defective C20 as promising materials for hydrogen storage: a theoretical study

  • 期刊论文

  • 发表日期：

    2026年6月26日

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  • Yupeng Tang,
  • Tong Chang,
  • Haiying Yang,
  • Nan Li

摘要

In present work, we theoretically designed and addressed the H2 uptake properties of TM2C16 (TM = Sc, Ti) cages originating from C20 to overcome TM clustering. The Sc2C16/Ti2C16 cluster can adsorb a maximum of 12/10 H2 molecules with a gravimetric H2 uptake capacity of 7.85/6.50 wt% and a volumetric density of 97.39/83.10 g H2·L− 1, surpassing the target set by the US-DOE for onboard hydrogen storage in light-duty vehicles. For Sc2C16(H2)12, 4 H2 molecules are decomposed into H atoms and bonded with the parent body, forming Sc2C16H4(H2)10. The average binding energy of Sc2C16H4(H2)2n and Ti2C16(H2)2n (n = 1–5) fall within the ideal range for reversible hydrogen storage. The results of Gibbs free energy correction suggest that all H2 molecules adsorbed in molecular form in Sc2C16H4(H2)2n and Ti2C16(H2)2n (n = 1–5) can be efficiently adsorbed and desorbed under atmospheric pressure. The reversible characteristics of the adsorption/desorption cycle were verified through ADMP-MD simulations. The thermodynamic analysis indicates that the majority of the adsorbed hydrogen molecules in Sc2C16H4(H2)10/Ti2C16(H2)10 can be desorbed under practical temperature and pressure conditions, with a practical capacity of 5.31/5.60 wt%, being close to the target specified by the US-DOE.