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References from First-principles investigation of X-site cation effects on the hydrogen storage properties of XNi3H8 (X = Ti, V, Cr) hydrides. Local targets link to admitted publications; unresolved targets remain external evidence.
Natural resource scarcity, fossil fuel energy consumption, and total greenhouse gas emissions in top emitting countries
10.1016/j.gsf.2023.101757 · 2024 · External reference
A comprehensive review: functional nanomaterials for renewable energy: innovations, applications, and sustainable strategies
10.1016/j.nxmate.2025.101001 · 2025 · External reference
Emerging technologies by hydrogen: a review
10.1016/j.ijhydene.2020.05.021 · 2020 · External reference
Liquid-phase chemical hydrogen storage: catalytic hydrogen generation under ambient conditions
10.1002/cssc.201000023 · 2010 · External reference
Metal-organic framework for hydrogen storage: advances and challenges brought by the new technologies
10.1016/j.ijhydene.2024.11.003 · 2024 · External reference
A study on hydrogen, the clean energy of the future: hydrogen storage methods
10.1016/j.est.2021.102676 · 2021 · External reference
Research progress of hydrogen energy and metal hydrogen storage materials
2023 · External reference
Unresolved reference
2018 · External reference
Exploring the hydrogen storage capacity, dehydrogenated mechanism, electronic and optical properties of AMMgH3 hydrides for hydrogen storage
10.1016/j.est.2025.116869 · 2025 · External reference
Exploring the structural, electronic, optical, mechanical properties and hydrogen storage capabilities of alkali metal molybdenum hydrides XMoH3 (X=Li, Na, K): a DFT study
10.1016/j.ijhydene.2025.03.444 · 2025 · External reference
First principles investigations of lithium based hydrides LiXH3(X=Al, Ga, In) for hydrogen storage applications
10.1016/j.ijhydene.2024.11.409 · 2025 · External reference
First-principles calculations to investigate Mg3XH8 (X = Ca, Sc, Ti, V, Cr, Mn) materials for hydrogen storage
10.1016/j.ijhydene.2024.06.052 · 2024 · External reference
New alkali metal compounds XCo3H8 (X = Li, Na and K) for hydrogen storage technology
10.1016/j.jpcs.2025.113064 · 2026 · External reference
Comprehensive first-principles and AIMD study of alkali metal LiX3H8 (X = Fe, Cr) hydrides for hydrogen storage applications
10.1016/j.ijhydene.2025.150791 · 2025 · External reference
First-principles investigation of Li3XH8 (X Al, Ti, and Zr) complex hydrides for hydrogen storage applications
10.1016/j.jpcs.2025.113274 · 2026 · External reference
Effect of transition metal on the physical and hydrogen storage properties of the dynamically stable novel ARhH3 (A = Mg, Ca, and Sr) hydrides for solid-state hydrogen storage application: a DFT and AIMD study
10.1016/j.fuproc.2025.108312 · 2025 · External reference
DFT study of carbaryl pesticide adsorption on vacancy and nitrogen-doped graphene decorated with platinum clusters
10.1007/s11224-020-01693-8 · 2021 · External reference
Adsorption of hydrogen cyanide, cyanogen fluoride and cyanogen chloride on iron decorated graphene substrates: a DFT-D2 study
10.1007/s10904-024-03476-8 · 2025 · External reference
Adsorption of bromonitromethane over graphene-based substrates: a density functional theory analysis
10.1002/slct.201900082 · 2019 · External reference
Density functional theory: its origins, rise to prominence, and future
10.1103/revmodphys.87.897 · 2015 · External reference
First principles methods using CASTEP
10.1524/zkri.220.5.567.65075 · 2005 · External reference
Generalized gradient approximation made simple
10.1103/physrevlett.77.3865 · 1996 · External reference
Inhomogeneous electron gas
10.1103/physrev.136.b864 · 1964 · External reference
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
10.1103/physrevb.41.7892 · 1990 · External reference
Accurate treatment of solids with the HSE screened hybrid
10.1002/pssb.201046303 · 2011 · External reference
Exploring the structural, mechanical, electronic, optical, and thermoelectric properties of Cesium-based double perovskite Cs2GeSnX6 (X = Cl, Br, I) compounds: a DFT study
10.1016/j.mssp.2023.107813 · 2023 · External reference
General methods for geometry and wave function optimization
10.1021/j100203a036 · 1992 · External reference
Finite deformations of an elastic solid
10.2307/2371405 · 1937 · External reference
ELATE: an open-source online application for analysis and visualization of elastic tensors
10.1088/0953-8984/28/27/275201 · 2016 · External reference
VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data
10.1107/s0021889811038970 · 2011 · External reference
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
10.1016/j.est.2025.115492 · 2025 · External reference
Ab initio investigation of XTi3H8 (X = Fe, Co, Ni) perovskite hydrides for solid-state hydrogen storage applications
10.1016/j.inoche.2026.116642 · 2026 · External reference
A review of mathematical modelling of metal-hydride systems for hydrogen storage applications
10.1016/j.ijhydene.2015.12.079 · 2016 · External reference
Technical and environmental feasibility of renewable metal hydride-based off-grid energy systems
10.1016/j.ijhydene.2025.03.448 · 2025 · External reference
Metal hydrides for solid hydrogen storage: experimental insights, suitability evaluation, and innovative technical considerations for stationary and mobile applications
10.1016/j.ijhydene.2025.04.232 · 2025 · External reference
Exploring the influence of transition metals in AlMH3 (M = Sc, Cr, and Zr) hydrides for solid-state hydrogen storage applications: a DFT and AIMD approach
2026 · External reference
New insight into the structural, hydrogen storage capacity, physical properties, dehydrogenated mechanism of XCo3H8 (X = Mg, Ca, Sr) hydrides
10.1016/j.fuel.2025.137114 · 2026 · External reference
Theoretical insights into novel RbMH3 (M = Zn, Nb, and Ru) cubic perovskites for hydrogen storage applications: a first-principles DFT study
10.1016/j.ijhydene.2025.02.471 · 2025 · External reference
Effect of rare earth hydrides on hydrogen absorption and desorption properties of CeMgNi hydrogen storage alloy
10.1016/j.ijhydene.2025.04.287 · 2025 · External reference
Promising hydrogen storage materials transition metal-based ATi3H8 (A = Be, Ca, Sr, Ba) hydrides: a first-principles investigation
10.1016/j.vacuum.2026.115577 · 2026 · External reference
Spin-orbit coupling effects in A2OsX6 (A = K, Rb; X = Cl, Br, I) double perovskites: optimizing band edges for H2 production and CO2 reduction in photocatalytic energy conversion
10.1016/j.jpcs.2026.113545 · 2026 · External reference
High-throughput hybrid-functional DFT calculations of bandgaps and formation energies and multifidelity learning with uncertainty quantification
2024 · External reference
Theoretical insights into novel Ba3MX3 (M = P, Sb; X = F, Cl) perovskites for advanced optoelectronics: a first-principles DFT study
10.1016/j.comptc.2025.115239 · 2025 · External reference
Exploring the physical properties of novel inorganic perovskite AMgBr 3 (A = Ga, Na, Tl)
10.1002/nano.70040 · 2025 · External reference
Unresolved reference
2005 · External reference
Novel alkali metal AFe3H8 (A = Na, K, Rb) hydrides explored by first-principles calculations for hydrogen storage
10.1016/j.ijhydene.2025.151849 · 2025 · External reference
Probing the physical and hydrogen storage characteristics of the novel hydrides XTi3H8 (X = Be, Ca, Sr, and Ba): first-principles study
10.1016/j.ceramint.2025.11.066 · 2025 · External reference
Computational exploration of XV3H8 (X= Li and Na) hydrides for hydrogen storage applications
10.1016/j.chemphys.2025.112916 · 2026 · External reference
Liquid-phase chemical hydrogen storage: catalytic hydrogen generation under ambient conditions
10.1002/cssc.201000023 · ExternalCitation · doi-reference
Exploring the physical properties of novel inorganic perovskite AMgBr 3 (A = Ga, Na, Tl)
10.1002/nano.70040 · ExternalCitation · doi-reference
Accurate treatment of solids with the HSE screened hybrid
10.1002/pssb.201046303 · ExternalCitation · doi-reference
Adsorption of bromonitromethane over graphene-based substrates: a density functional theory analysis
10.1002/slct.201900082 · ExternalCitation · doi-reference
Adsorption of hydrogen cyanide, cyanogen fluoride and cyanogen chloride on iron decorated graphene substrates: a DFT-D2 study
10.1007/s10904-024-03476-8 · ExternalCitation · doi-reference
DFT study of carbaryl pesticide adsorption on vacancy and nitrogen-doped graphene decorated with platinum clusters
10.1007/s11224-020-01693-8 · ExternalCitation · doi-reference
Probing the physical and hydrogen storage characteristics of the novel hydrides XTi3H8 (X = Be, Ca, Sr, and Ba): first-principles study
10.1016/j.ceramint.2025.11.066 · ExternalCitation · doi-reference
Computational exploration of XV3H8 (X= Li and Na) hydrides for hydrogen storage applications
10.1016/j.chemphys.2025.112916 · ExternalCitation · doi-reference
Theoretical insights into novel Ba3MX3 (M = P, Sb; X = F, Cl) perovskites for advanced optoelectronics: a first-principles DFT study
10.1016/j.comptc.2025.115239 · ExternalCitation · doi-reference
A study on hydrogen, the clean energy of the future: hydrogen storage methods
10.1016/j.est.2021.102676 · ExternalCitation · doi-reference
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
10.1016/j.est.2025.115492 · ExternalCitation · doi-reference
Exploring the hydrogen storage capacity, dehydrogenated mechanism, electronic and optical properties of AMMgH3 hydrides for hydrogen storage
10.1016/j.est.2025.116869 · ExternalCitation · doi-reference
New insight into the structural, hydrogen storage capacity, physical properties, dehydrogenated mechanism of XCo3H8 (X = Mg, Ca, Sr) hydrides
10.1016/j.fuel.2025.137114 · ExternalCitation · doi-reference
Effect of transition metal on the physical and hydrogen storage properties of the dynamically stable novel ARhH3 (A = Mg, Ca, and Sr) hydrides for solid-state hydrogen storage application: a DFT and AIMD study
10.1016/j.fuproc.2025.108312 · ExternalCitation · doi-reference
Natural resource scarcity, fossil fuel energy consumption, and total greenhouse gas emissions in top emitting countries
10.1016/j.gsf.2023.101757 · ExternalCitation · doi-reference
A review of mathematical modelling of metal-hydride systems for hydrogen storage applications
10.1016/j.ijhydene.2015.12.079 · ExternalCitation · doi-reference
Emerging technologies by hydrogen: a review
10.1016/j.ijhydene.2020.05.021 · ExternalCitation · doi-reference
First-principles calculations to investigate Mg3XH8 (X = Ca, Sc, Ti, V, Cr, Mn) materials for hydrogen storage
10.1016/j.ijhydene.2024.06.052 · ExternalCitation · doi-reference
Metal-organic framework for hydrogen storage: advances and challenges brought by the new technologies
10.1016/j.ijhydene.2024.11.003 · ExternalCitation · doi-reference
First principles investigations of lithium based hydrides LiXH3(X=Al, Ga, In) for hydrogen storage applications
10.1016/j.ijhydene.2024.11.409 · ExternalCitation · doi-reference
Theoretical insights into novel RbMH3 (M = Zn, Nb, and Ru) cubic perovskites for hydrogen storage applications: a first-principles DFT study
10.1016/j.ijhydene.2025.02.471 · ExternalCitation · doi-reference
Exploring the structural, electronic, optical, mechanical properties and hydrogen storage capabilities of alkali metal molybdenum hydrides XMoH3 (X=Li, Na, K): a DFT study
10.1016/j.ijhydene.2025.03.444 · ExternalCitation · doi-reference
Technical and environmental feasibility of renewable metal hydride-based off-grid energy systems
10.1016/j.ijhydene.2025.03.448 · ExternalCitation · doi-reference
Metal hydrides for solid hydrogen storage: experimental insights, suitability evaluation, and innovative technical considerations for stationary and mobile applications
10.1016/j.ijhydene.2025.04.232 · ExternalCitation · doi-reference
Effect of rare earth hydrides on hydrogen absorption and desorption properties of CeMgNi hydrogen storage alloy
10.1016/j.ijhydene.2025.04.287 · ExternalCitation · doi-reference
Comprehensive first-principles and AIMD study of alkali metal LiX3H8 (X = Fe, Cr) hydrides for hydrogen storage applications
10.1016/j.ijhydene.2025.150791 · ExternalCitation · doi-reference
Novel alkali metal AFe3H8 (A = Na, K, Rb) hydrides explored by first-principles calculations for hydrogen storage
10.1016/j.ijhydene.2025.151849 · ExternalCitation · doi-reference
Ab initio investigation of XTi3H8 (X = Fe, Co, Ni) perovskite hydrides for solid-state hydrogen storage applications
10.1016/j.inoche.2026.116642 · ExternalCitation · doi-reference
New alkali metal compounds XCo3H8 (X = Li, Na and K) for hydrogen storage technology
10.1016/j.jpcs.2025.113064 · ExternalCitation · doi-reference
First-principles investigation of Li3XH8 (X Al, Ti, and Zr) complex hydrides for hydrogen storage applications
10.1016/j.jpcs.2025.113274 · ExternalCitation · doi-reference
Spin-orbit coupling effects in A2OsX6 (A = K, Rb; X = Cl, Br, I) double perovskites: optimizing band edges for H2 production and CO2 reduction in photocatalytic energy conversion
10.1016/j.jpcs.2026.113545 · ExternalCitation · doi-reference
Exploring the structural, mechanical, electronic, optical, and thermoelectric properties of Cesium-based double perovskite Cs2GeSnX6 (X = Cl, Br, I) compounds: a DFT study
10.1016/j.mssp.2023.107813 · ExternalCitation · doi-reference
A comprehensive review: functional nanomaterials for renewable energy: innovations, applications, and sustainable strategies
10.1016/j.nxmate.2025.101001 · ExternalCitation · doi-reference
Promising hydrogen storage materials transition metal-based ATi3H8 (A = Be, Ca, Sr, Ba) hydrides: a first-principles investigation
10.1016/j.vacuum.2026.115577 · ExternalCitation · doi-reference
General methods for geometry and wave function optimization
10.1021/j100203a036 · ExternalCitation · doi-reference
ELATE: an open-source online application for analysis and visualization of elastic tensors
10.1088/0953-8984/28/27/275201 · ExternalCitation · doi-reference
Inhomogeneous electron gas
10.1103/physrev.136.b864 · ExternalCitation · doi-reference
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
10.1103/physrevb.41.7892 · ExternalCitation · doi-reference
Generalized gradient approximation made simple
10.1103/physrevlett.77.3865 · ExternalCitation · doi-reference
Density functional theory: its origins, rise to prominence, and future
10.1103/revmodphys.87.897 · ExternalCitation · doi-reference
VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data
10.1107/s0021889811038970 · ExternalCitation · doi-reference
First principles methods using CASTEP
10.1524/zkri.220.5.567.65075 · ExternalCitation · doi-reference
Finite deformations of an elastic solid
10.2307/2371405 · ExternalCitation · doi-reference
