First-principles insights into strain-controlled hydrogen release in X2PdH6 (X = Li, Na) hydrides
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OpenAlex topics: Hydrogen Storage and Materials · Cellular and Composite Structures · Hybrid Renewable Energy Systems
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References (95)
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1. A comprehensive study of renewable energy sources: classifications, challenges and suggestions10.1016/j.esr.2022.100939 ↗
2. Advancements in hydrogen storage technologies: enhancing efficiency, safety, and economic viability for sustainable energy transition10.1016/j.ijhydene.2025.01.176 ↗
3. Porous nanostructures for hydrogen generation and storage10.1016/j.est.2023.109719 ↗
4. An overview of hydrogen storage technologies-key challenges and opportunities10.1016/j.matchemphys.2024.129710 ↗
5. Perspectives and challenges of hydrogen storage in solid-state hydrides10.1016/j.cjche.2020.08.024 ↗
6. Advancements in hydrogen storage technologies: a comprehensive review of materials, methods, and economic policy10.1016/j.nantod.2024.102302 ↗
7. Nature of chemical bond and phase stability of hydrogen storage compounds10.1016/S0921-5093(01)01592-1 ↗
8. Density functional theory study on hydrogen storage capacity of metal-embedded penta-octa-graphene10.1016/j.ijhydene.2022.07.134 ↗
9. The role of effective catalysts for hydrogen production: a performance evaluation10.1016/j.energy.2024.134257 ↗
10. A DFT investigation on structural, electronic, magnetic, optical, elastic and hydrogen storage properties of Ru-based hydride-perovskites XRuH3 (X = Cr, V, Ni)10.1039/D4RA00204K ↗
11. 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 ↗
12. 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 ↗
13. A DFT study for physical properties and hydrogen storage capability of indium-based hydride perovskites XInH3 (X = Li, K) for hydrogen storage application10.1016/j.ssc.2024.115488 ↗
14. 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 ↗
15. Investigation of structural, electronic, mechanical, optical and hydrogen storage properties of cobalt-based hydride-perovskites XCoH3 (X =In, Mn, Sr, Sn, Cd) for hydrogen storage application10.1016/j.jpcs.2023.111559 ↗
16. Comprehensive DFT analysis of Cr-based XCrH3 (X = Li, K, Cs) metal hydride perovskites: unveiling multifaceted properties and hydrogen storage potential
17. A study of structural phase transitions and optoelectronic properties of perovskite-type hydride MgFeH3: ab initio calculations10.1088/1361-648X/ab1c9e ↗
18. Mn-based hydride perovskites XMnH3 (X = K, Li): a DFT study for physical properties, and hydrogen storage capability10.1016/j.ssc.2024.115600 ↗
19. A DFT study to investigate physical properties and hydrogen storage capability of Mn-based hydride perovskites XMnH3 (X =Ba, Ca) for hydrogen storage application10.1016/j.inoche.2024.112167 ↗
20. Theoretical DFT insights into the stability, electronic, mechanical, optical, thermodynamic, and hydrogen storage properties of RbXH3 (X = Si, Ge, Sn) perovskite hydrides10.1016/j.materresbull.2025.113434 ↗
21. A computational insight of LiTH3 (T = Y, zr) perovskite-type hydrides for hydrogen storage application10.1016/j.ijhydene.2025.02.210 ↗
22. A DFT study of structural, electronic, mechanical, phonon, thermodynamic, and H2 storage properties of lead-free perovskite hydride MgXH3 (X=Cr, Fe, Mn)10.1016/j.jpcs.2023.111801 ↗
23. DFT study of alkaline Earth metals NaXH3 (X = Be, Mg, Ca, Sr) for hydrogen storage capacity10.1039/D4RA05327C ↗
24. First-principles investigation for the hydrogen storage properties of AeSiH3 (Ae = Li, K, Na, Mg) perovskite-type hydrides10.1016/j.ijhydene.2023.09.286 ↗
25. First-principles study on the hydrogen storage properties of cubic and orthorhombic KXH3 (X=Fe, Co) perovskites for hydrogen storage applications10.1016/j.ijhydene.2024.12.029 ↗
26. Structural, electronic, phonon, thermodynamic and hydrogen storage properties of BeXH3 (X = Si,Ge) Hydride perovskites: a DFT approach10.1016/j.ijhydene.2025.03.383 ↗
27. Investigations for hydrogen storage applications of XPtH3 (X = Cs, Fr) hydrides: a first principles study10.1016/j.chemphys.2024.112566 ↗
28. Investigation of mechanical properties of KCaH3 and KSrH3 orthorhombic perovskite hydrides under high pressure for hydrogen storage applications10.1140/epjb/s10051-022-00446-2 ↗
29. LiBH4 for hydrogen storage - new perspectives10.1016/j.nanoms.2019.09.003 ↗
30. Enhancement of hydrogen storage properties of NaAlH4 catalyzed by CuFe2O410.1016/j.ijhydene.2023.05.277 ↗
31. Theoretical prediction of novel phase, phonon dynamics and physical properties of KAlH4 hydride for hydrogen storage10.1016/j.ijhydene.2025.04.422 ↗
32. The elastic, mechanical, and thermodynamic properties of NaXH4 (X = B, Al) intended for the storage of hydrogen: an ab-initio study10.1016/j.physb.2022.413851 ↗
33. Physical properties of LiXH4 (X= B, Al) hydrogen storage materials: ab-initio study10.1016/j.ssc.2022.114731 ↗
34. Lithium metal hydrides (Li2CaH4 and Li2SrH4) for hydrogen storage; mechanical, electronic and optical properties10.1016/j.ijhydene.2020.05.037 ↗
35. Advanced computational screening of X2CaH4 (X=Rb and cs) for hydrogen storage application10.1016/j.ijhydene.2024.09.321 ↗
36. A first-principles study of hydrogen storage on pristine and Li-decorated aluminium monolayer10.1016/j.ijhydene.2023.09.264 ↗
37. Investigation on structural, mechanical, electronic, vibrational, thermophysical, optic, and hydrogen storage properties of K2CaH4 under pressures from 0 to 15 GPa10.1016/j.chemphys.2025.113039 ↗
38. High pressure phase transitions and physical properties of Li2MgH4; implications for hydrogen storage10.1016/j.ijhydene.2019.12.005 ↗
39. Improvement of the thermodynamic properties of lithium borohydride LiBH4 by mechanical treatment for hydrogen storage applications: a DFT investigation10.1016/j.ijhydene.2023.10.317 ↗
40. Theoretical investigations on structural, electronic, mechanical, optical, dynamic, thermal, and hydrogen storage properties of MGaH4 (M = Li, Na, K, Rb, Cs)
41. Structural validation, electronic bonding, and realistic hydrogen storage properties of novel Li2BH5 and Li2AlH5 complex hydrides
42. First-principles analysis to evaluate the crystal stability, hydrogen storage, mechanical behavior and electronic structure of Mg7XH16 (X=Ti, Mn, Fe)10.1016/j.ijhydene.2025.151559 ↗
43. Tuning the hydrogen storage properties of Ca4Mg4Fe3H22 Quaternary complex hydride via strain engineering10.1016/j.jpowsour.2025.238529 ↗
44. Study of hydrogen storage potential, optoelectronic and thermoelectric response of double perovskites hydrides X2CuAlH6 (X =Li, Na) for renewable energy10.1016/j.inoche.2025.114208 ↗
45. Exploring hydrogen storage potential, thermodynamic, and optoelectronic characteristics of novel double perovskite hydrides Na2LiXH6 (X =Al, Sc, and Ga): DFT analysis10.1016/j.est.2025.116650 ↗
46. A DFT study to investigate of K2LiXH6 (X = Al, Ga, in) perovskite hydrides for hydrogen storage application10.1016/j.ijhydene.2024.12.463 ↗
47. Enlightening the hydrogen storage potential of dynamically stable Mg2TmH6 (Tm–=Co, Ni) perovskite hydrides: prospects for hydrogen storage applications
48. Comprehensive DFT analysis of structural, mechanical, electronic, optical, and hydrogen storage properties of novel perovskite-type hydrides Y2CoH6 (Y=Ca, Ba, Mg, Sr)10.1016/j.est.2025.116146 ↗
49. Revealing the potential of double perovskite hydrides A2SiH6 (A=Li and Na) for solid-state hydrogen storage applications10.1016/j.est.2025.117957 ↗
50. First principles methods using CASTEP10.1524/zkri.220.5.567.65075 ↗
51. First-principles simulation: ideas, illustrations and the CASTEP code10.1088/0953-8984/14/11/301 ↗
52. Enhancing the hydrogen storage properties of hexahydride alanate Na2LiAlH6 through strain engineering: DFT and AIMD approaches10.1016/j.ijhydene.2026.154198 ↗
53. Generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
54. A computational study of Fe3CuN and Fe3ZnN antiperovskite nitrides for chemical looping ammonia synthesis10.1016/j.ijhydene.2025.02.364 ↗
55. Theoretical prediction of the fundamental properties for the ternary Li2PtH6 and Na2PtH610.1016/j.jssc.2012.06.044 ↗
56. Revised effective ionic radii and systematic studies of interatomic distances in halides and chaleogenides10.1107/S0567739476001551 ↗
57. Exploration of A2BH6 (A =K, Rb; B =Ge, Sn) hydrides for hydrogen storage applications: a first principles study10.1016/j.ijhydene.2024.10.324 ↗
58. Alathlawi, Study of mechanical, optoelectronic, and thermoelectric characteristics of Be/Mg ions based double perovskites A2FeH6 (A=Be, Mg) for hydrogen storage applications10.1016/j.ijhydene.2024.08.143 ↗
59. DFT-based first-principles calculations of new NaXH3 (X=Ti, Cu) hydride compounds for hydrogen storage applications10.1016/j.commatsci.2024.112928 ↗
60. Exploring Zr-based perovskite hydrides XZrH3 (X: na/cs) for hydrogen storage applications: insights from first-principles DFT calculations10.1016/j.ijhydene.2025.03.461 ↗
61. Theoretical insights into novel RbMH3 (M = Zn, Nb, and Ru) cubic perovskites for hydrogen storage applications: a first-principles DFT Study10.1016/j.ijhydene.2025.02.471 ↗
62. First-principles study of mechanical and magnetic properties of transition metal (M) nitrides in the cubic M4N structure10.1016/j.jpcs.2018.04.043 ↗
63. Investigating the physical and hydrogen storage properties of alkali metal-based cobalt hydrides10.1016/j.ijhydene.2024.11.441 ↗
64. First-principles calculations on the physical properties of Zr-based perovskites LiZrH3 and KZrH3 for potential hydrogen storage applications10.1016/j.ijhydene.2025.04.189 ↗
65. First-principles study of TiXH4 (X=Mg, Ca, Sc, V, Cr, Mn) for solid-state hydrogen storage10.1016/j.ijhydene.2025.151157 ↗
66. Atomistic simulations for electronic structure, mechanical stability and optical responses of sodium-based NaAH3 (A= Sc, Ti and V) metal hydride perovskites for hydrogen storage applications10.1016/j.ijhydene.2025.04.258 ↗
67. Investigation of hydrogen storage and energy harvesting potential of double perovskite hydrides A2LiCuH6 (A = Be/Mg/Ca/Sr): a DFT approach10.1016/j.ijhydene.2025.01.117 ↗
68. Electronic, elastic, and thermodynamic properties of complex hydrides XAlSiH (X =Sr, Ca, and Ba) intended for hydrogen storage: an ab-initio study10.1088/1402-4896/ad4b71 ↗
69. A systematic investigation of Li- and Na-based perovskite hydrides as potential hydrogen storage materials10.1016/j.ijhydene.2025.01.186 ↗
70. Prediction of comprehensive properties and their hydrogen performance of Mg2XH6 (X=Mn, Fe, Co, Ni) perovskite hydrides based on first principles10.1016/j.ceramint.2024.10.078 ↗
71. Vacancy engineering in Na2LiAlH6: enhancing hydrogen storage for sustainable energy solutions10.1016/j.ijhydene.2025.05.407 ↗
72. Factors influencing the tensile strength, hardness, and ductility of hydrogen-cycled palladium10.1016/j.msea.2009.07.036 ↗
73. ELATE: an open-source online application for analysis and visualization of elastic tensors10.1088/0953-8984/28/27/275201 ↗
74. First-principles calculations to investigate Mg3XH8 (X =Ca, Sc, Ti, V, Cr, Mn) materials for hydrogen storage10.1016/j.ijhydene.2024.06.052 ↗
75. Effect of the surface chemistry on the stability and mechanical properties of the Zirconia-hydroxyapatite bioceramic
76. Exploring hydrogen storage attributes of alkali metal XNH6 (X=Li, Na, K) perovskite hydrides using DFT calculations10.1016/j.jpowsour.2025.236788 ↗
77. First-principles study on the physical properties of double perovskite X2NaAlH6 (X=K, Cs) and X2NaInH6 (X= Rb, Cs) for hydrogen storage10.1016/j.ijhydene.2025.05.001 ↗
78. First-principles calculations of high-pressure physical properties anisotropy for magnesite10.1038/s41598-022-07705-3 ↗
79. Exploring the effect of pressure on Rb2CsGaCl6 perovskite halide: a pathway for enhanced optoelectronic performance10.1016/j.inoche.2025.114723 ↗
80. DFT based first principles study of novel combinations of perovskite‐type hydrides XGaH3 (X = Rb, Cs, Fr) for hydrogen storage applications
81. First-principles investigation of the electronic, mechanical, thermodynamic, and optical properties of LiMgXH6 (X=Al, Tl) complex hydrides10.1016/j.ijhydene.2025.151114 ↗
82. Density-functional quantum analysis of optoelectronic, elastic, thermodynamic and hydrogen storage properties of AMgH3 (A= be, ca) perovskite-type hydrides: prospects for clean energy hydrogen-storage fuel and optoelectronic applications10.1016/j.ijhydene.2024.02.081 ↗
83. Remark on the correlation between the refractive index and the optical band gap in some crystalline solids10.1016/j.matchemphys.2022.126949 ↗
84. Study of structural, electronic, phonon, thermodynamic, and hydrogen storage properties of hydride Rb2AsSnH6 perovskites: DFT insights10.1016/j.ijhydene.2025.04.308 ↗
85. DFT insights into bandgap engineering of lead-free LiMCl3 (M = Mg, be) halide perovskites for optoelectronic device applications10.1038/s41598-025-90621-z ↗
86. DFT-Based study of NaYH3 and NaWH3 perovskite hydrides: structural, mechanical, electronic, and optical insights for hydrogen storage
87. First principal study of physical aspects and hydrogen storage capacity of magnesium-based double perovskite hydrides Mg2XH6 (X = Cr, Mn)10.1016/j.ijhydene.2024.11.112 ↗
88. DFT insights on structural, electronic, optical and mechanical properties of double perovskites X2FeH6 (X =ca and Sr) for hydrogen-storage applications10.1016/j.ijhydene.2023.10.237 ↗
89. Exploring the structural, elastic, phonon, optoelectronics, and thermoelectric properties of tetragonal complex metal hydride X2MgH4 (X=K, Rb, and Cs) compounds for hydrogen storage applications10.1016/j.ijhydene.2023.09.177 ↗
90. The investigation of the physical properties of nickel-based hydrides and the prediction of their suitability for hydrogen storage application10.1016/j.mssp.2024.109094 ↗
91. The effect of strain on hydrogen storage characteristics in K2NaAlH6 double perovskite hydride through first principal method10.1007/s11356-023-27529-6 ↗
92. Hydrogen storage properties of perovskite-type MgCoH3 under strain effect10.1016/j.matchemphys.2020.123417 ↗
93. Triaxial strain effects on hydrogen storage capacity of KMgH3: a computational study10.1016/j.inoche.2024.112974 ↗
94. Enhancing of hydrogen storage properties of perovskite-type MgNiH3 by introducing cobalt dopant (MgCoxNi1-xH3) using first-principal calculations10.1007/s00339-019-3052-4 ↗
95. Hydrogenography: an optical combinatorial method to find new light-weight hydrogen-storage materials10.1002/adma.200602560 ↗