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Citation: Yinhu YU, Yupeng TANG, Guilin WANG, Haiying YANG, Nan LI. Computational study of TM8B6 (TM=Ni, Pd) as reversible hydrogen storage materials[J]. Chinese Journal of Inorganic Chemistry, ;2026, 42(6): 1321-1336. doi: 10.11862/CJIC.20250333 shu

Computational study of TM8B6 (TM=Ni, Pd) as reversible hydrogen storage materials

  • 1.

    Department of Applied chemistry, Yuncheng University, Yuncheng, Shanxi 044000, China

  • 2.

    State Key Laboratory of Explosion Science and Technology, School of Mechatronical Engineering, Beijing Institute of Technology, Beijing 100081, China

Figures(12)

  • Two density functional theory methods were employed to evaluate the H2 storage capabilities of metallo-borospherenes TM8B6 (TM=Ni, Pd). Consequently, the superatoms Ni8B6 and Pd8B6, which accommodate 40 and 32 H2 molecules, respectively, exhibit gravimetric H2 uptake capacities of 13.134% and 6.562%, respectively. The average binding energies of Ni8B6(H2)40 and Pd8B6(H2)32 fall within the optimal range for reversible H2 storage applications. The interactions between H2 molecules and the parent structures were characterized using various wave function analysis methods. Polarization effects, alongside the Kubas mechanism, are pivotal to the adsorption of H2 on TM8B6. Moreover, the investigations examine the effect of temperature on the H2 storage capacity of TM8B6 at atmospheric pressure. Atom-centered density-matrix propagation molecular dynamics simulations confirm the reversibility of H2 adsorption and desorption cycles. The thermodynamic analyses of the desorption behavior of H2 molecules were conducted via a three-dimensional graph, plotted based on the relationship between the number of adsorbed H2 molecules and temperature as well as pressure, revealing that the majority of adsorbed H2 molecules can be released at 0.5 MPa and 358 K. Compared to the respective monomeric counterparts, the H2 storage densities of (TM8B6)2 dimers exhibit a slight reduction.
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