Intermetallic Compounds for Hydrogen Storage: Current Status and Future Perspectives.

Tailoring hydrogen storage performance in γ-graphyne through valence band modulation of adsorbed Li via doping and strain

Performances comparison of adsorption hydrogen storage tanks at a wide temperature and pressure zone

Room-temperature hydrogen storage performance of metal-organic framework/graphene oxide composites by molecular simulations

Computational study of effects of doping Ni and Pd on CoAl for hydrogen storage capacity, elastic and electronic properties

Effect of different metal element substitution on microstructural and comprehensive hydrogen storage performance of Ti0·9Zr0·1Mn0·95Cr0·7V0.2M0.15 (M = Fe, Co, Ni, Cu, Mo) alloy

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.

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.

Prediction of the optimal hydrogen storage in high entropy alloys

Research progress of hydrogen energy and metal hydrogen storage materials

The construction of transition metal nanocatalysts has become an attractive way to improve the hydrogen storage performance of MgH2. However, it is still a great challenge to obtain multielement transition metal nanocatalysts, improve the hydrogen storage capacity of MgH2 under mild conditions (<573 K), and reduce the apparent activation energy of hydrogen absorption and desorption. In this work, a flower-like CoNi-MOF was successfully synthesized by sacrificing templates. After further pyrolysis, we obtained hierarchical structure flower-like MOF derivatives assembled by CoNi@C nanoparticles with an average particle size of 15.1 nm. Then, MgH2-x wt % CoNi@C nanocomposites are fabricated through the ball milling process. Due to the unique hierarchical flower-like structure of MOF derivatives, the inhibition of an amorphous carbon shell on CoNi alloy growth and agglomeration, and the synergistic catalysis of Mg2Co and Mg2Ni, the MgH2-10 wt % CoNi@C nanocomposite exhibits excellent hydrogen storage capacity under mild conditions and low apparent activation energy: At 473 K, the nanocomposite can quickly absorb 5.0 wt % H2 in 5 min, and even at 373 K, it can still absorb 4.2 wt % H2 in 60 min. At 573 and 548 K, it can release 4.8 and 3.1 wt % H2, respectively. The apparent activation energies for hydrogen absorption and desorption decrease remarkably to 24.9 and 67.3 kJ/mol, respectively, which are significantly better than those for MgH2-10 wt % Co@C (44.7 and 79.8 kJ/mol) and MgH2-10 wt % Ni@C (39.0 and 78.9 kJ/mol) nanocomposites. The first-principles calculation indicated that the hydrogen adsorption energy of the Mg–CoNi model is as low as −5.87 eV. This work provides a new strategy for the design of highly efficient multielement transition metal hydrogen storage material catalysts with a hierarchical structure.

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.

6 - Graphene/graphene oxide–based nanomaterials for hydrogen production and storage applications

Amorphous VB ₂ nanoparticles for stable hydrogen storage of 2LiBH ₄ –MgH ₂

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.

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 &lt; 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.