DFT-based first-principles calculations of new NaXH3 (X = Ti, Cu) hydride compounds for hydrogen storage applications

Computational Materials Science, Год журнала: 2024, Номер 238, С. 112928 - 112928

Опубликована: Март 5, 2024

Язык: Английский

---

Exploring the structural, physical and hydrogen storage properties of Cr-based perovskites YCrH3 (Y = Ca, Sr, Ba) for hydrogen storage applications

Ceramics International, Год журнала: 2024, Номер 50(20), С. 39739 - 39747

Опубликована: Июль 25, 2024

Язык: Английский

---

Lithium doping in Na-based double perovskite for hydrogen storage and improving their optoelectrronic properties: First-principles investigation

Materials Chemistry and Physics, Год журнала: 2024, Номер 316, С. 129099 - 129099

Опубликована: Фев. 21, 2024

Язык: Английский

---

A comparative ab initio analysis of the stability, electronic, thermodynamic, mechanical, and hydrogen storage properties of SrZnH3 and SrLiH3 perovskite hydrides through DFT and AIMD Approaches

International Journal of Hydrogen Energy, Год журнала: 2025, Номер 105, С. 759 - 770

Опубликована: Янв. 27, 2025

Язык: Английский

---

Investigation of structural, phonon, thermodynamic, electronic, and mechanical properties of non-toxic XZnH3 (X = Li, Na, K) perovskites for solid-state hydrogen storage: A DFT and AIMD approach

Journal of Energy Storage, Год журнала: 2025, Номер 112, С. 115492 - 115492

Опубликована: Янв. 24, 2025

Язык: Английский

---

X2CoH5 (X = Ca, Sr) for hydrogen storage: First-principles computations

International Journal of Hydrogen Energy, Год журнала: 2024, Номер 83, С. 1320 - 1330

Опубликована: Авг. 16, 2024

Язык: Английский

---

Electronic and Optical Properties of Cl-doped CH₃NH₃SnI₃ Perovskite: A DFT Study

E3S Web of Conferences, Год журнала: 2025, Номер 601, С. 00013 - 00013

Опубликована: Янв. 1, 2025

Organic-inorganic hybrid perovskites have emerged as promising materials for photovoltaic applications. This study investigates the impact of chlorine (Cl) doping on electronic and optical properties perovskite CH 3 NH SnI (MA-SnI ) using density functional theory (DFT) calculations. We explore Cl concentrations 8.33%, 16.66%, 25%, analyzing resulting changes in bandgap, states, absorption coefficient. DFT calculations reveal a significant reduction bandgap with increasing concentration, shifting from 1.055 eV methylammonium tin iodide structure to 0.727 eV, 0.731 0.792 doped structures, respectively. Analysis states highlights influence structure. Furthermore, coefficient increases within visible range, suggesting enhanced light capabilities. Our results are consistent experimental observations, validating accuracy tool studying Cl-doped MA-SnI providing insights into their potential solar cell

Язык: Английский

---

Computational assessment of NaXH3 (X = Nb, Sc, and Zr) hydride compounds for hydrogen storage applications: First-principles calculation

International Journal of Hydrogen Energy, Год журнала: 2025, Номер 106, С. 921 - 934

Опубликована: Фев. 8, 2025

Язык: Английский

---

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

---

A Computational Study of Metal Hydrides Based on Rubidium for Developing Solid‐State Hydrogen Storage

ChemistrySelect, Год журнала: 2024, Номер 9(22)

Опубликована: Июнь 9, 2024

Abstract In this work, we explore the physical properties of RbXH 3 (X=Cr, Zr) perovskite hydrides for solid‐state hydrogen storage. The structural, mechanical, electronic, optical, and storage were theoretically investigated using density functional theory CASTEP software. selected candidates fully relaxed optimized in cubic phase space group Pm‐3 m. structural stability was verified by means thermodynamic, dynamic mechanical stabilities. Mechanical analyses based on Poisson's ratio (ν), G/B ratio, Cauchy pressure show that RbCrH RbZrH exhibit brittle behavior with preference ionic bonding. electronic structures unveil half‐metallicity compound metallic‐like . Furthermore, optical calculations also conducted to gain additional insights into compounds. gravimetric (C w t % ) capacities have been calculated as 2.09 wt 1.64 , respectively. desorption temperatures obtained 545.11 K 548.15 Our calculation propose hydride potential material application.

Язык: Английский

---