Theoretical insights into novel RbMH3 (M = Zn, Nb, and Ru) cubic perovskites for hydrogen storage applications: A first-principles DFT Study

International Journal of Hydrogen Energy, Год журнала: 2025, Номер 113, С. 550 - 563

Опубликована: Март 1, 2025

Язык: Английский

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Theoretical DFT insights into the stability, electronic, mechanical, optical, thermodynamic, and hydrogen storage properties of RbXH3 (X = Si, Ge, Sn) Perovskite Hydrides

Materials Research Bulletin, Год журнала: 2025, Номер unknown, С. 113434 - 113434

Опубликована: Март 1, 2025

Язык: Английский

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Sensing Performance of Cr_n (n = 1–3) Clusters Doped WSe₂ and WTe₂ for Gases in Power Transformer Winding Deformation Fault by DFT Calculation

Langmuir, Год журнала: 2025, Номер unknown

Опубликована: Март 27, 2025

In order to verify the adsorption effect of WTe2 on fault gas power transformer winding deformation, this paper uses density functional theory (DFT) study and compare mechanism sensing characteristics three gases (CO, CO2, C2H2) surface WSe2 substrates after cluster doping with Crn (n = 1-3). By analyzing binding energy, band structure, distance, DCD DOS two substrate systems, Cr doped is compared. Higher stability conductivity indicate that beneficial for substrates. CO CO2 have best performance among systems Cr2-WSe2, while C2H2 can be captured by Cr3-WTe2. This also analyzes work function, gap energy gap, further verifying changes described in previous article. addition, recovery time sensitivity are used discuss practical application prospects doping, corresponding conclusions obtained. provides a theoretical basis evaluating preventing deformation failures transformers, new insights into whether as mainstream gas-sensitive material engineering fields.

Язык: Английский

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Exploring Zr-based perovskite hydrides XZrH3 (X: Na/Cs) for hydrogen storage applications: Insights from first-principles DFT calculations

International Journal of Hydrogen Energy, Год журнала: 2025, Номер 126, С. 22 - 35

Опубликована: Апрель 9, 2025

Язык: Английский

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First-principles calculations on the physical properties of Zr-based perovskites LiZrH3 and KZrH3 for potential hydrogen storage applications

International Journal of Hydrogen Energy, Год журнала: 2025, Номер 129, С. 199 - 210

Опубликована: Апрель 25, 2025

Язык: Английский

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