The world is moving toward sustainable and low-carbon energy systems, which means we need hydrogen storage solutions that are safe, scalable, and cost-effective. Among several methods, solid-state hydrogen storage has become a promising alternative to traditional gaseous and liquid storage methods because it has a higher gravimetric capacity, is more stable, and is safer. This chapter delineates a computational analysis of perovskite hydrides XYH3 (X = Li, Na, K) employing first-principles density functional theory (DFT). The study thoroughly investigates their structural, electrical, optical, and mechanical properties to assess their viability for hydrogen storage applications. LiYH3, NaYH3, and KYH3 have lattice constants of 4.42 Å, 4.30 Å, and 4.41 Å, and their gravimetric hydrogen storage capacities are 3.06 wt%, 2.64 wt%, and 2.31 wt%, respectively. Thermodynamic study showed that the formation enthalpies were negative (−16.19 eV, −13.54 eV, and − 9.13 eV), which confirmed their stability. The Gibbs free energy values at 1000 K were also still good (−0.51 eV, −0.69 eV, and − 1.48 eV). The mechanical investigation showed that Young’s moduli were 27.59 GPa, 52.19 GPa, and 49.29 GPa, and all of the compounds were brittle (B/G < 1.75). Optical tests revealed significant absorption peaks between 26 and 29 eV, underscoring their suitability for optoelectronic applications. These findings underscore that perovskite hydrides are promising candidates for next-generation hydrogen storage devices, providing computationally informed design principles that enhance experimental initiatives. This combination of simulation and materials engineering helps create solid-state hydrogen storage solutions that are efficient, long-lasting, and cheap, which is important for the growth of the hydrogen economy.
45Unraveling the Potential of Solid-State Hydrogen Storage Materials: Insights from First Principle Calculations
Unraveling the Potential of Solid-State Hydrogen Storage Materials: Insights from First Principle Calculations
21Intermetallic Compounds for Hydrogen Storage: Current Status and Future Perspectives.
Intermetallic compounds are an emerging class of materials with intriguing hydrogen activation and storage capabilities garnering attention for their application in low-temperature hydrogen storage and metal hydride batteries. However, none of the existing intermetallic compounds have met the gravimetric hydrogen storage capacity target of 5.5wt.%. Some A2B-type intermetallic compounds, like Mg2Ni, Mg2Co, and Mg2Fe, approach this target but require high temperatures for hydrogen desorption limiting their use in low-temperature hydrogen storage and automotive applications. Conversely, some intermetallic compounds like ZrV2 and LaNi5, exhibit hydrogen desorption at ambient conditions but with comparatively lower hydrogen storage capacities. This review article provides a comprehensive account of the different types of intermetallic compounds, their synthesis using different solidification-based and solid-state diffusion-based approaches, and their metallurgical and structural properties. It examines the complex interdependencies between the structural parameters of intermetallic compounds and hydrogen storage performance. A definitive but non-linear correlation is identified between void volume and gravimetric hydrogen storage capacities while lattice structure, evolution of lattice structure with hydrogen absorption, enthalpy of hydride formation, and hydrogen activation reactivities of intermetallic compounds are identified as critical parameters governing hydrogen storage performance.
Read more101Solid-State Hydrogen Storage
Part 1 Introduction: Hydrogen storage technologies Hydrogen futures: Emerging technologies for hydrogen storage and transport Hydrogen containment materials Solid-state hydrogen storage system design. Part 2 Analysing hydrogen interactions: Structural characterisation of hydride materials Neutron scattering techniques for analysing solid-state hydrogen storage Reliably measuring hydrogen uptake in storage materials Modelling of carbon-based materials for hydrogen storage. Part 3 Physically bound hydrogen storage: Storage of hydrogen in zeolites Carbon nanostructures for hydrogen storage Metal-organic framework materials for hydrogen storage. Part 4 Chemically bound hydrogen storage: Intermetallics for hydrogen storage Magnesium hydride for hydrogen storage Alanates as hydrogen storage materials Borohydrides as hydrogen storage materials Imides and amides as hydrogen storage materials Multicomponent hydrogen storage systems Organic liquid carriers for hydrogen storage Indirect hydrogen storage in metal ammines Conclusion: Technological challenges in hydrogen storage.
Read more4Application of machine learning to thermal management of solid-state hydrogen storage: A comprehensive review
Application of machine learning to thermal management of solid-state hydrogen storage: A comprehensive review
1Investigation of Polyaniline Nanocomposites and Cross-Linked Polyaniline for Hydrogen Storage
One of the biggest challenges for the commercial application of existing hydrogen storage materials is to meet the desired high volumetric and gravimetric hydrogen storage capacity and the ability to refuel quickly and repetitively as a safe transportation system at moderate temperature and pressure. In this work, we have synthesized polyaniline nanocomposites (PANI-NC) and hypercrosslinked polyaniline (PANI-HYP) materials to provide structure and composition which could meet the specific demands of a practical hydrogen storage system. Hydrogen sorption measurements showed that high surface area porous structure enhanced the storage capacity significantly at 77.3K and 1atm (i.e., 0.8wt% for PANI-HYP). However at 298K, storage capacity of all samples is less than 0.5wt% at 70 bar. Hydrogen sorption results along with the surface area measurements confirmed that hydrogen storage mechanism predominantly based on physisorption for polyaniline.
Read more3A density functional theory study of hydrogen storage on Ni and Pd doped hetero GeC nanotubes
Using ab‐initio DFT based simulations, the hydrogen storage capacity of transition metal (TM = Ni, Pd) decorated doped germanium carbide nanotubes (GeCNTs) with heteroatoms (B, N, Ga, and As) has been examined. The study reveals that each Ni atom bonded on GeCB, GeCN, GeCGa, and GeCAs can attach at the most of 3H2, 2H2, 4H2, and 5H2 molecules with an average binding energy of −.36, −.40, −.32, and −.37 eV/H2, respectively. When doped GeCNTs are fully decorated with Ni atoms, their gravimetric hydrogen storage capacities are around 4.05, 2.73, 5.38, and 6.57 wt%, respectively. The desorption temperature of the systems is 460, 511, 404, and 473 K, respectively. When doped GeCNTs are fully decorated with Pd atoms, their gravimetric hydrogen storage capacities are around 2.07, 3.07, 4.05, and 3.07 wt%, respectively. These findings demonstrate that doped‐GeC adorned with Pd does not satisfy US DOE hydrogen storage requirements. The molecular dynamic (MD) calculations are utilized to examine the stability of the considered structures. The results demonstrate that Ni‐adorned GeCAs are a suitable material for hydrogen storage, which will motivate scientists to fabricate GeCAs‐based fuel cell devices.
Read more133Effective hydrogen storage: a strategic chemistry challenge
This paper gives an overview of the current status and future potential of hydrogen storage from a chemistry perspective and is based on the concluding presentation of the Faraday Discussion 151--Hydrogen Storage Materials. The safe, effective and economical storage of hydrogen is one of the main scientific and technological challenges in the move towards a low-carbon economy. One key sector is transportation where future vehicles will most likely be developed around a balance of battery-electric and hydrogen fuel-cell electric technologies. Although there has been a very significant research effort in solid-state hydrogen storage, high-pressure gas storage combined with conventional metal hydrides is still seen as the current intermediate-term candidate for car manufacturers. Significant issues have arisen in the search for improved solid-state hydrogen storage materials; for example, facile reversibility has been a major challenge for many recently studied complex hydrides while physisorption in porous structures is still restricted to cryogenic temperatures. However, many systems fulfil the majority of necessary criteria for improved hydrogen storage--indeed, the discovery of reversibility in multicomponent hydride systems along with recent chemistry breakthroughs in off-board and solvent-assisted regeneration suggest that the goal of both improved on-board reversible and off-board regenerated hydrogen storage systems can be achieved.
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59Magnesium-Based Hydrogen Storage Alloys: Advances, Strategies, and Future Outlook for Clean Energy Applications.
Magnesium-based hydrogen storage alloys have attracted significant attention as promising materials for solid-state hydrogen storage due to their high hydrogen storage capacity, abundant reserves, low cost, and reversibility. However, the widespread application of these alloys is hindered by several challenges, including slow hydrogen absorption/desorption kinetics, high thermodynamic stability of magnesium hydride, and limited cycle life. This comprehensive review provides an in-depth overview of the recent advances in magnesium-based hydrogen storage alloys, covering their fundamental properties, synthesis methods, modification strategies, hydrogen storage performance, and potential applications. The review discusses the thermodynamic and kinetic properties of magnesium-based alloys, as well as the effects of alloying, nanostructuring, and surface modification on their hydrogen storage performance. The hydrogen absorption/desorption properties of different magnesium-based alloy systems are compared, and the influence of various modification strategies on these properties is examined. The review also explores the potential applications of magnesium-based hydrogen storage alloys, including mobile and stationary hydrogen storage, rechargeable batteries, and thermal energy storage. Finally, the current challenges and future research directions in this field are discussed, highlighting the need for fundamental understanding of hydrogen storage mechanisms, development of novel alloy compositions, optimization of modification strategies, integration of magnesium-based alloys into hydrogen storage systems, and collaboration between academia and industry.
Read more5A First-Principles Investigation of the Structural, Electronic, Optical, and Mechanical Properties of Hydrogen Storage Ordered Vacancy Double Perovskite X2MH6 Materials.
The rising demand for clean energy, especially hydrogen, has heightened the need for efficient storage materials. Perovskites, with their unique structures, show great promise for hydrogen storage and optical uses. To identify promising candidates for hydrogen storage materials, the mechanical, electronic, and optical properties of four ordered vacancy double perovskite structures X2MH6 (Ba2BeH6, Ba2MgH6, Ca2BeH6, and Sr2MgH6) were predicted using density functional theory. These materials were confirmed to be stable, and their hydrogen storage capacity, mechanical properties, electronic structures, and optical performance were thoroughly analyzed. Ca2BeH6 demonstrated the highest gravimetric (6.32%) and volumetric (32.29 g·H2/L) hydrogen storage capacity, showcasing its exceptional potential. It should be noted that the hydrogen storage capacities reported here are theoretical estimates based solely on structural models, and this study does not assess the practical storage and delivery performance of these materials. Its mechanical stiffness and near-isotropic properties further enhance its practicality. Electrical studies revealed all four materials are semiconductors, all of them are direct semiconductors. Optical properties were analyzed via dielectric functions, offering key insights for designing advanced hydrogen storage and optical materials.
Read more3Phonon transport characteristics of α, β, and γ crystalline phases of magnesium hydride from first-principles-based anharmonic lattice dynamics
Phonon transport characteristics of α, β, and γ crystalline phases of magnesium hydride from first-principles-based anharmonic lattice dynamics
Read more3Exploring the hydrogen energy storage potential of alkali metal tetrahydrometallates through first-principles analysis
In this study, the density functional theory (DFT) approach is employed to explore structural, electronic, optical, thermodynamic, mechanical, and charge-related properties of LiGaH 4 , LiInH 4 , and LiTlH 4 for possible hydrogen storage and optoelectronic applications. These hydrides crystallize in an orthorhombic symmetry with Cmcm (No. 63) space group and exhibit wide bandgaps of about 4.56, 4.55, and 3.93[Formula: see text]eV, respectively. Optical analyses reveal the strong absorption coefficient of up to [Formula: see text] [Formula: see text]cm[Formula: see text] and moderate dielectric response of 3.41 (LiGaH 4 ), 3.24 (LiInH 4 ), and 3.99 (LiTlH 4 ) in the visible to UV region of incident radiation. Dynamic stability is predicted by phonon dispersion and thermodynamic properties, showing consistency up to a 400–600[Formula: see text]K temperature range. Mechanical stability and ductile nature are reported by the mechanical analysis. Charge analysis reveals strong ionic interactions between Li and H. Importantly, being the hydrides, the gravimetric hydrogen storage capacities (GHSCs) are reported to be 5.00[Formula: see text]wt.% (LiGaH 4 ), 3.20[Formula: see text]wt.% (LiInH 4 ), and 1.87[Formula: see text]wt.% (LiTlH 4 ), identifying LiGaH 4 as the promising candidate for hydrogen storage applications. These findings highlight the potential of alkali metal tetrahydrometallates for solid-state hydrogen storage applications, along with their wide bandgaps, making them feasible to be utilized in optoelectronic devices.
Read more34MXenes for magnesium-based hydrides: A review
MXenes for magnesium-based hydrides: A review
14Understanding the role of transition metal implantation on 2D graphitic carbon nitride for solid-state hydrogen storage: A first principles study
Understanding the role of transition metal implantation on 2D graphitic carbon nitride for solid-state hydrogen storage: A first principles study
Read more40Remarkable catalysis of spinel ferrite XFe2O4 (X = Ni, Co, Mn, Cu, Zn) nanoparticles on the dehydrogenation properties of LiAlH4: An experimental and theoretical study
Remarkable catalysis of spinel ferrite XFe2O4 (X = Ni, Co, Mn, Cu, Zn) nanoparticles on the dehydrogenation properties of LiAlH4: An experimental and theoretical study
Read more5Magnesium nickel hydride monocrystalline nanoparticles for reversible hydrogen storage
Magnesium nickel hydride monocrystalline nanoparticles for reversible hydrogen storage
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