Li-decorated Ti4ZnO9 monolayer for high-capacity hydrogen storage

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SÜRÜCÜ G., Karadeniz C., Surucu O., Gencer A.

Journal of Energy Storage, cilt.154, 2026 (SCI-Expanded, Scopus)

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 154
  • Basım Tarihi: 2026
  • Doi Numarası: 10.1016/j.est.2026.121209
  • Dergi Adı: Journal of Energy Storage
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Compendex, INSPEC
  • Anahtar Kelimeler: Density functional theory, Hydrogen storage, Li decoration, Ti4ZnO9material
  • Açık Arşiv Koleksiyonu: AVESİS Açık Erişim Koleksiyonu
  • Gazi Üniversitesi Adresli: Evet

Özet

In this study, a novel two-dimensional (2D) Ti4ZnO9 monolayer is proposed for hydrogen storage applications, and its potential, as enhanced by Lithium (Li) decoration, was systematically investigated using first-principles density functional theory (DFT). The pristine Ti4ZnO9 monolayer was confirmed to be an insulator possessing robust thermodynamic, mechanical, and dynamic stability, indicating its experimental feasibility. The most energetically favorable Li decoration site (Li1) was identified, and this decoration was found to induce metallicity in the system. A significant charge transfer from the Li atoms to the Ti4ZnO9 surface facilitates a physisorption-based H2 adsorption mechanism. The hydrogen storage performance of the two-sided Li1-decorated Ti4ZnO9 system was found to be exceptional, with a maximum gravimetric storage capacity of 6.05 wt% being achieved. This value significantly surpasses the 5.5 wt% target set by the US Department of Energy (DOE) for 2025. A critical analysis of the adsorption energies revealed the material's versatility: while the maximum 6.05 wt% capacity corresponds to a low adsorption energy (0.11 eV/H2) suitable for cryogenic storage (85.24 K), a high capacity of 4.27 wt% is also offered. This latter capacity is achieved with an ideal adsorption energy (0.41 eV/H2), enabling reversible storage at a near-ambient desorption temperature of 302.43 K. Based on these findings, Li-decorated Ti4ZnO9 is established as a highly promising and flexible platform for next-generation solid-state hydrogen storage.