Citation: Yupeng TANG, Haiying YANG, Fan JIN, Nan LI. Hydrogen storage properties of C₆S₆Li₆: A density functional theory study[J]. Chinese Journal of Inorganic Chemistry, ;2025, 41(9): 1827-1839. doi: 10.11862/CJIC.20240460 shu

Hydrogen storage properties of C₆S₆Li₆: A density functional theory study

Yupeng TANG ¹ ,
Haiying YANG ¹ ,
Fan JIN ¹ ,
Nan LI ^2,,

1.
Department of Applied Chemistry, Yuncheng University, Yuncheng, Shanxi 044000, China
2.
School of Mechatronical Engineering, Beijing Institute of Technology, Beijing 100081, China

Corresponding author: Nan LI, Leen04@bit.edu.cn
Received Date: 27 December 2024
Revised Date: 2 July 2025

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In this paper, the hydrogen storage properties of C₆S₆Li₆ were studied by two density functional methods. C₆S₆Li₆ was dynamically stable and could adsorb up to 38 H₂ molecules with a hydrogen storage density of 20.213%. The average adsorption energy of C₆S₆Li₆(H₂)₃₈ was very close to the energy range (0.1-0.8 eV) for reversible hydrogen storage at near ambient conditions. Various wave function analysis methods revealed that the 2s→2p electron transition of Li in C₆S₆Li₆ and the electric field of each charged atom jointly dominated Van der Waals attractions between C₆S₆Li₆ and hydrogen molecules. Thermo-chemistry calculations indicated that 6, 32, and 38 H₂ molecules in C₆S₆Li₆(H₂)₃₈ could be readily adsorbed at 77 K and desorbed at 298.15 K under 0.1, 2.5, and 5.0 MPa, respectively. This process corresponds to the reversible hydrogen storage densities of 3.846%, 17.582%, and 20.213%. Atom density matrix propagation (ADMP) molecular dynamic simulations indicated that most of the hydrogen molecules in C₆S₆Li₆(H₂)₃₈ got efficiently released at room temperature. The (C₆S₆Li₆)₂ dimer could also adsorb 53 H₂ molecules with a gravimetric density of 15.014%. The average adsorption energy for C₁₂S₁₂Li₁₂(H₂)₅₃ could approach the reversible energy range for hydrogen storage.
- hydrogen storage,
- density functional theory,
- Li cluster,
- atom density matrix propagation,
- adsorption energy
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Hydrogen storage properties of C₆S₆Li₆: A density functional theory study