First-principles study of Be-based double perovskite hydrides Li2BeMgH6, Li2BeCaH6, and Na2BeMgH6: Hydrogen storage and optoelectronic properties
Authors:
- Qi DaiQDQi Dai
- Ting-Hong GaoTing-Hong Gao
- Yun-Jun RuanYRYun-Jun Ruan
- Tian-Yu TangTTTian-Yu Tang
- Yan-Lin TangYan-Lin Tang
- Bei WangBWBei Wang
- Qing-Quan XiaoQXQing-Quan Xiao
- 16 September 2026
- journal article
- Published by Elsevier in International Journal of Hydrogen Energy
- Vol. 275
Abstract
No abstract availableFunding Information
- National Natural Science Foundation of China (52262021)
This publication has 53 references indexed in Scilit:
- Beyond conventional DFT: AIMD and phonon stability, carrier physics, photocatalysis, and photovoltaic device modeling of lead-free double perovskites X2MgZnBr6 (X = Rb, Cs)Chemical Physics, 2026
- A first-principles study of the electronic, magnetic, vibrational, and optical properties of the Half-Heusler alloys Mn2Z (Z = Si, Ge, Sn, Pb)Computational Materials Science, 2025
- Review of solid-state hydrogen storage: Materials categorisation, recent developments, challenges and industrial perspectivesEnergy Reports, 2025
- First-principles investigation of structural, electronic, mechanical, and optical properties of Tl-based halide perovskites (TlXF3; X = Ti, Zr) for reflective coating applicationsElectrochemistry Communications, 2025
- 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 approachJournal of Energy Storage, 2025
- Investigations for hydrogen storage applications of XPtH3 (X = Cs, Fr) hydrides: A first principles studyChemical Physics, 2024
- New insights from DFT analysis: Mg vacancies and hydrogen doping in enhancing thermodynamic properties and hydrogen storage performance of Li2BeMgH6Journal of Energy Storage, 2024
- First-Principles study of Ti-Based X2TiH5 (X = Mg, Ca, Sr) hydrides for Advanced hydrogen storage applicationsChemical Physics, 2024
- Prediction of comprehensive properties and their hydrogen performance of Mg2XH6(X=Mn, Fe, Co, Ni) perovskite hydrides based on first principlesCeramics International, 2024
- Hypervalent Octahedral SiH62−Species from High‐Pressure SynthesisAngewandte Chemie International Edition, 2012