Theoretical DFT insights into the stability, electronic, mechanical, optical, thermodynamic, and hydrogen storage properties of RbXH3 (X = Si, Ge, Sn) Perovskite Hydrides
Bibliographic record
Abstract
No abstract is available for this record. The assistant can identify its topic from the title, but cannot infer the study’s results.
Source: Not provided · Quality: missing
Research context
OpenAlex topics: Hydrogen Storage and Materials · Thermal Expansion and Ionic Conductivity · Advanced Battery Materials and Technologies
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (72)
Show source-provided references
1. Progress and problems in hydrogen storage methods10.1016/j.rser.2004.05.005 ↗
2. Food production and the energy crisis10.1126/science.182.4111.443 ↗
3. Electronic and optical properties of different concentrations of Ga doped ZnO: CASTEP study
4. The effect of population growth on the environment: evidence from European regions10.1007/s10680-018-9486-0 ↗
5. Green hydrogen value chains in the industrial sector—Geopolitical and market implications10.1016/j.erss.2022.102847 ↗
6. Hydrogen production, storage and transport for renewable energy and chemicals: an environmental footprint assessment10.1016/j.rser.2022.113113 ↗
7. General definition of hydrogen energy and related electrochemical technologies10.1016/S1872-2067(23)64572-3 ↗
8. Hydrogen storage: materials, methods and perspectives10.1016/j.rser.2015.05.011 ↗
9. Increasing electro-optical properties of Perovskite FAPbI3Under the effect of doping by Sn
10. Formation of perovskite-type hydrides and thermal desorption processes in Ca–T–H (T = 3d transition metals)10.1016/j.scriptamat.2006.07.016 ↗
11. J.A. Nunez, J. Andrew, and N. High, “High-pressure and high-temperature synthesis of light perovskite hydrides for hydrogen storage,” 2022, Accessed: Aug. 02, 2024. [Online]. Available: https://theses.hal.science/tel-03777276.
12. Thermodynamic and electronic properties of quaternary hydrides LixNa1−xMgH310.1016/j.jallcom.2008.06.127 ↗
13. Thermodynamic destabilisation of MgH2 and NaMgH3 using group IV elements Si, Ge or Sn10.1016/j.jallcom.2014.10.086 ↗
14. 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 approaches10.1016/j.ijhydene.2025.01.312 ↗
15. First-principles investigation for the hydrogen storage properties of XTiH3 (X=K, Rb, Cs) perovskite type hydrides10.1016/j.ijhydene.2023.06.254 ↗
16. 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 approach10.1016/j.est.2025.115492 ↗
17. Structures and hydrogen storage properties of AeVH3 (Ae = Be, Mg, Ca, Sr) perovskite hydrides by DFT calculations10.1016/j.ijhydene.2023.03.139 ↗
18. Synthesis and decomposition of perovskite-type hydrides, MMgH3 (M = Na, K, Rb)10.1016/j.jallcom.2006.11.116 ↗
19. The crystal structures of Rb2MgH4 and Rb3MgH5 by neutron powder diffraction10.1016/S0925-8388(97)00584-7 ↗
20. Crystal chemistry and dehydrogenation/rehydrogenation properties of perovskite hydrides RbMgH3 and RbCaH310.1021/jp905255s ↗
21. Catalyzed KSiH3 as a reversible hydrogen storage material10.1039/C6TA07563K ↗
22. Enthalpy-entropy compensation effect in hydrogen storage materials: striking example of alkali silanides MSiH3 (M = K, Rb, Cs)10.1021/jp411314w ↗
23. Formation and polymorphism of semiconducting K2SiH6and strategy for metallization10.1021/acs.inorgchem.2c04370 ↗
24. An ab-initio study of the physical properties of Ge-based perovskites (XGeH3: X=Mg, Ca, and Sr) for potential hydrogen storage application10.1016/j.ijhydene.2024.11.470 ↗
25. A first-principles study to investigate the physical properties of Sn-based hydride perovskites XSnH3 (X = K, Li) for hydrogen storage application10.1016/j.ijhydene.2023.08.145 ↗
26. First-principles investigation for the hydrogen storage properties of AeSiH3 (Ae = Li, K, Na, Mg) perovskite-type hydrides10.1016/j.ijhydene.2023.09.286 ↗
27. First principles methods using CASTEP
28. The effect of doping/dual-doping with nitrogen and silicon on the structural, electronic, and optical properties of graphene: first-principles study10.1007/s11051-024-06056-6 ↗
29. General methods for geometry and wave function optimization10.1021/j100203a036 ↗
30. Boosted hydrogen evolution reaction for a nitrogen-rich azo-bridged metallated porphyrin network10.1016/j.jcis.2023.07.051 ↗
31. VESTA: a three-dimensional visualization system for electronic and structural analysis10.1107/S0021889808012016 ↗
32. Density-functional study of perovskite-type hydride LiNiH3 and its synthesis: mechanism for formation of metallic perovskite10.1103/PhysRevB.87.125134 ↗
33. DFT based first principles study of novel combinations of perovskite-type hydrides XGaH3(X = Rb, Cs, Fr) for hydrogen storage applications10.1063/5.0037790 ↗
34. The investigation of rubidium-based hydrides for hydrogen storage application: density functional theory study10.1016/j.mssp.2024.108149 ↗
35. First-principle investigation of XSrH3 (X = K and Rb) perovskite-type hydrides for hydrogen storage10.1002/qua.26419 ↗
36. Theoretical investigation of XSnH3 (X: Rb, Cs, and Fr) perovskite hydrides for hydrogen storage application10.1016/j.ijhydene.2024.03.229 ↗
37. Recent advances in magnesium hydride for solid-state hydrogen storage by mechanical treatment: A DFT study10.1016/j.ijhydene.2023.05.267 ↗
38. Structural, electronic, mechanical and dynamical stability properties of LiAH3 (A = Sc, Ti & V) perovskite-type hydrides: A first principle study10.1016/j.chemphys.2023.111851 ↗
39. Metal hydride hydrogen storage and compression systems for energy storage technologies10.1016/j.ijhydene.2020.07.085 ↗
40. Structure, thermal analysis and dehydriding kinetic properties of Na1−xLixMgH3 hydrides10.1016/j.jallcom.2015.11.127 ↗
41. Hydrides with the perovskite structure: general bonding and stability considerations and the new representative CaNiH310.1016/j.jssc.2005.08.026 ↗
42. Metal hydride materials for solid hydrogen storage: A review10.1016/j.ijhydene.2006.11.022 ↗
43. First principles investigation of structural, mechanical, thermodynamic, and electronic properties of Al-based perovskites XAlH3 (X=K, Rb, Cs) for hydrogen storage10.1016/j.ijhydene.2024.02.333 ↗
44. First-principles investigation for the hydrogen storage properties of AeSiH3 (Ae = Li, K, Na, Mg) perovskite-type hydrides10.1016/j.ijhydene.2023.09.286 ↗
45. First-principle investigation for the hydrogen storage properties of NaXH3 (X= Mn, Fe, Co) perovskite type hydrides10.1016/j.ijhydene.2019.09.201 ↗
46. First-principles to explore the hydrogen storage properties of XPtH3 (X=Li, Na, K, Rb) perovskite type hydrides10.1016/j.ijhydene.2024.01.116 ↗
47. First-principles investigation for the hydrogen storage properties of XTiH3 (X=K, Rb, Cs) perovskite type hydrides10.1016/j.ijhydene.2023.06.254 ↗
48. Structural, mechanical, thermodynamic, electronic, magnetic and optical properties of ZnFe2O4 ferrite: A DFT study10.1016/j.optmat.2022.112930 ↗
49. Metal hydrides for hydrogen storage – Identification and evaluation of stationary and transportation applications10.1016/j.est.2023.109988 ↗
50. Investigation of structural, electronic and lattice dynamical properties of XNiH3 (X = Li, Na and K) perovskite type hydrides and their hydrogen storage applications10.1016/j.ijhydene.2019.04.097 ↗
51. First-principles calculations of structural, elastic, electronic, and optical properties of perovskite-type KMgH3 crystals: novel hydrogen storage material10.1021/jp111382h ↗
52. First-principle investigation for the hydrogen storage properties of NaXH3 (X= Mn, Fe, Co) perovskite type hydrides10.1016/j.ijhydene.2019.09.201 ↗
53. Computational screening of BeXH3 (X: Al, Ga, and In) for optoelectronics and hydrogen storage applications10.1016/j.mssp.2024.108221 ↗
54. First principles study of chromium-based hydrides for optoelectronics and hydrogen storage applications10.1016/j.jpcs.2024.112068 ↗
55. ELATE: an open-source online application for analysis and visualization of elastic tensors10.1088/0953-8984/28/27/275201 ↗
56. Elastic properties of perovskite-type hydride NaMgH3 for hydrogen storage10.1016/j.ijhydene.2012.11.047 ↗
57. First-principles calculations to investigate structural, electronic, optical and mechanical properties of Cu-based fluoroperovskite XCuF3 (X = K, Ru)10.1016/j.comptc.2023.114115 ↗
58. The effect of substituting Cobalt into graphene-like InAs on its optical properties: A DFT study
59. Enchanting optical, electronic, and mechanical properties of the sodium based Na2MgSiZ6 (Z = I, Br, Cl) halides have been explored through DFT10.1088/1402-4896/ad82b8 ↗
60. Phase stability, electronic, elastic and thermodynamic properties of Al-RE intermetallics in Mg-Al-RE alloy: A first principles study10.1016/j.jma.2015.08.003 ↗
61. Entropy, enthalpy and volume of perfect crystals at limiting high pressure and the third law of thermodynamics10.1016/j.tca.2021.178891 ↗
62. Elastic properties of perovskite-type hydride NaMgH3 for hydrogen storage10.1016/j.ijhydene.2012.11.047 ↗
63. Computational assessment of MgXH3 (X = Al, Sc and Zr) hydrides materials for hydrogen storage applications10.1016/j.ijhydene.2024.01.176 ↗
64. Lithium metal hydrides (Li2CaH4 and Li2SrH4) for hydrogen storage; mechanical, electronic and optical properties10.1016/j.ijhydene.2020.05.037 ↗
65. Significance of interphase boundaries on activation of high-entropy alloys for room-temperature hydrogen storage10.1016/j.ijhydene.2023.07.327 ↗
66. High-entropy alloy TiV2ZrCrMnFeNi for hydrogen storage at room temperature with full reversibility and good activation10.1016/j.scriptamat.2023.115774 ↗
67. First-principles investigation for the hydrogen storage, mechanical, electronic, optical, dynamic, and thermodynamic properties of XMnH3 (X=Na, K, Rb) perovskites for hydrogen storage applications10.1016/j.vacuum.2024.113007 ↗
68. First-principles investigations for the hydrogen storage properties of XVH3 (X=Na, K, Rb, Cs) perovskite type hydrides10.1016/j.jmrt.2023.08.218 ↗
69. Ab initio insight into the physical properties of MgXH3 (X = Co, Cu, Ni) lead-free perovskite for hydrogen storage application10.1007/s11356-023-30279-0 ↗
70. Evaluation of the thermodynamic data of CH3SiCl3 based on quantum chemistry calculations10.1063/1.2201867 ↗
71. Machine learning to explore high-entropy alloys with desired enthalpy for room-temperature hydrogen storage: prediction of density functional theory and experimental data10.1016/j.cej.2024.152606 ↗
72. First principles study of chromium-based hydrides for optoelectronics and hydrogen storage applications10.1016/j.jpcs.2024.112068 ↗