Hydrogen Storage Applications Research Articles

Exploring the hydrogen storage in novel perovskite hydrides: A DFT study

This work employs density functional theory calculations to investigate the structural, hydrogen storage, mechanical, electronic, optical, and bonding characteristics of perovskite hydrides KNaX2H6 (X = Mg, Ca) for potential hydrogen storage applications. Negative formation energies, positive phonon dispersions, and appropriate tolerance factor values confirm the thermodynamic, dynamic, and cubic structural stability of these compounds. KNaMg2H6 exhibits a promising gravimetric hydrogen storage capacity of 5.19%, while KNaCa2H6 shows 4.09%. Both compounds display semiconducting behavior with indirect energy band gaps of 3.31 eV and 3.17 eV, respectively. Key mechanical properties, including bulk modulus, shear modulus, and Poisson's ratio, were evaluated using computed elastic constants. The desorption temperature for KNaMg2H6, determined to be 470.4 K, renders it suitable for practical applications. Partial Bader charge analysis reveals both ionic and slightly covalent bonding interactions. Optical analysis demonstrates strong ultraviolet absorption capabilities with a redshift in the absorption spectrum. The computed properties indicate these materials hold promise for hydrogen storage applications.

A DFT study to investigate BeXH3 (X = Ti, Zr) hydride perovskites for hydrogen storage application

This work explores the hydrogen storage capacity and physical characteristics of BeXH3 (X = Ti, Zr) using LDA as implemented in the CASTEP code. For BeTiH3 and BeZrH3, the lattice parameters were determined to be 3.64 and 3.80 Å, respectively. The charge density, electron density difference, Mulliken population and Hirshfeld population are investigated and discussed in detail to understand the electronic structure and charge transfer in both materials. The zero-band gap in both compounds indicates that the materials are metallic. A detailed examination of TDOS and PDOS further supports the metallic nature. Both materials are discovered to be mechanically stable, hard, brittle, and anisotropic. The gravimetric hydrogen storage capacity of BeTiH3 is 5.06, whereas that of BeZrH3 is 2.93 %. While both materials are capable of storing enough hydrogen, BeTiH3 is recommended as the best material for applications involving hydrogen storage due to its higher capacity to accommodate hydrogen.

A DFT investigation of Sc-based perovskite-type hydrides XScH3 (X = K, Na) for hydrogen storage application

A DFT investigation of Sc-based perovskite-type hydrides XScH3 (X = K, Na) for hydrogen storage application

From nanorods to nanoparticles: Morphological engineering enables remarkable hydrogen storage by lithium borohydride

Nanostructured LiBH4 with greatly improved de-/hydrogenation thermodynamics and kinetics has been attracting the ever-growing interest for on-board hydrogen storage applications. However, it is challenging to controllably fabricate various nanostructures of LiBH4 due to its strong reducibility, high chemical activity and sensitivity to water and oxygen. Here, we demonstrate the very first success in tailoring the nanoscaled LiBH4 morphology from nanorods to nanoparticles by using few-layer graphenes (FL-Grs) as supporters. The presence of 30 wt% FL-Grs is optimal because it contributes not only substantial nucleation sites for LiBH4 nanoparticles but also sufficient catalytic activity for hydrogen storage in LiBH4. The resultant LiBH4-30 wt% FL-Grs displays 20–50 nm-sized particles in morphology, which enables the complete reversible storage of 7.2 wt% H2 starting from 230 ºC for desorption and 190 ºC for absorption along with a stable cyclability, greatly superior to pristine sample and even the nano-LiBH4/FL-Grs mixture. The somewhat particle growth as well as the segregation and isolation of B and LiH with cycling is reasonably responsible for the gradually slowed desorption/absorption kinetics. This important insight guides the design and development of nanostructured LiBH4-based composites featured high capacity and long life by combining nanometer size effect and catalytic effect.

Correction: Deciphering the mechanisms and contributions of ceramic-based materials in hydrogen storage applications: a contemporary outlook

Correction: Deciphering the mechanisms and contributions of ceramic-based materials in hydrogen storage applications: a contemporary outlook

An Investigation on the Potential of Utilizing Aluminum Alloys in the Production and Storage of Hydrogen Gas.

The interest in hydrogen is rapidly expanding because of rising greenhouse gas emissions and the depletion of fossil resources. The current work focuses on employing affordable Al alloys for hydrogen production and storage to identify the most efficient alloy that performs best in each situation. In the first part of this work, hydrogen was generated from water electrolysis. The Al alloys that are being examined as electrodes in a water electrolyzer are 1050-T0, 5052-T0, 6061-T0, 6061-T6, 7075-T0, 7075-T6, and 7075-T7. The flow rate of hydrogen produced, energy consumption, and electrolyzer efficiency were measured at a constant voltage of 9 volts to identify the Al alloy that produces a greater hydrogen flow rate at higher process efficiency. The influence of the electrode surface area and water electrolysis temperature were also studied. The second part of this study examines these Al alloys' resistance to hydrogen embrittlement for applications involving compressed hydrogen gas storage, whether they are utilized as the primary vessel in Type 1 pressure vessels or as liners in Type 2 or Type 3 pressure vessels. Al alloys underwent electrochemical charging by hydrogen and Charpy impact testing, after which a scanning electron microscope (SEM) was used to investigate the fracture surfaces of both uncharged and H-charged specimens. The structural constituents of the studied alloys were examined using X-ray diffraction analysis and were correlated to the alloys' performance. Sensitivity analysis revealed that the water electrolysis temperature, electrode surface area, and electrode material type ranked from the highest to lowest in terms of their influence on improving the efficiency of the hydrogen production process. The 6061-T0 Al alloy demonstrated the best performance in both hydrogen production and storage applications at a reasonable material cost.

Study of mechanical, optoelectronic, and thermoelectric characteristics of Be/Mg ions Based double perovskites A2FeH6 (A= Be, Mg) for hydrogen storage applications

This study addresses the hydrogen storage capabilities and mechanical, optoelectronic, and thermoelectric features of double perovskite hydrides A2FeH6 (A = Be, Mg). The structural aspects suggest the cubic symmetry of studied hydrides. The formation enthalpy value calculation has confirmed the structures' thermal stability. The gravimetric ratios of Be2FeH6 and Mg2FeH6 hydrides are 7.50 wt% and 5.43 wt%, respectively. The desorption temperatures are predicted to be 230.32 K and 208.67 K, respectively. The mechanical and thermophysical characteristics have been elaborated, which demonstrate mechanical stability, higher stiffness, ductile behavior, and higher temperature stability of both materials. The examined electronic properties have revealed band gap values of 2.89 and 3.08 eV, respectively. The optical properties have been assessed to predict the appropriateness of these hydrides for deployment in photovoltaic systems. The thermoelectric characteristics have been evaluated to examine the carrier transport mechanism and efficiency for converting heat into electricity. Finally, the investigated properties and hydrogen storage capacity of these compounds suggest that they are suitable for hydrogen storage and have the potential to play a key role in many energy generation applications.

Highly reversible Mg-containing multicomponent high-entropy alloys for electrochemical hydrogen storage applications

Magnesium containing high entropy alloys have gained attention recently as a potential material for hydrogen storage applications. In this work, five non-equiatomic compositions of MgTiZrNiAl HEAs were synthesized using a high-energy ball milling technique and electrochemically characterized for hydrogen storage performance. The concentrations of Mg and other constituent alloying elements are critical to achieving good storage capacity and other hydrogen storage properties. Interestingly, higher Mg atomic percent (40–50 at%) in the HEA matrix showed high gravimetric capacity, and increasing the constituent element like Ni has significantly enhanced the overall storage capacity, kinetics, and thermodynamic properties. Overall, 1 wt% of hydrogen was electrochemically stored with high reversibility, improved hydrogen diffusion coefficient, and anticorrosion ability.

Novel Graphene-Based Reversible Physisorption Materials for High Hydrogen Uptake

Carbon-based nanomaterials (graphene, carbon nanotube, microporous carbon, graphitic carbon etc.) are excellent H2 storage materials due to high molecular H2 uptake at the micropores and large H2 adsorption at the graphene network via the formation of dipoles in H2 molecules through London dispersion forces. On the other hand, incorporation of transition metal nanoparticles within the nanocarbon network facilitates dissociation of H2 molecules into constituents H-atoms over the metal nanoparticles, followed by diffusion into the carbon nano-matrix via ‘spill-over’ effect for polarization/hybridization of metal-hydrogen to create high H2 binding energy for high hydrogen adsorption. Therefore, a nanocomposite of graphene-microporous carbon-metal nanoparticle network is expected to deliver excellent H2 uptake capacity and acts as a novel reversible physisorption material for hydrogen storage applications, which is very important for sustainable renewable energy integration.A simple, cost effective sputtering method is used to fabricate metal incorporated graphitic microporous carbon film and differential resistance measurement showed high H2 uptake. Average number of graphene layer formation is dependent on sputtering parameters, which manifest bi-to-multilayer graphene. With increase in graphene layers, H2 adsorption also increases due to a fourfold effect: higher molecular hydrogen uptake at the graphene layers, more active sites into the micropores, promotion of molecular dissociation into atomic hydrogen by the metal nanoparticles, and the formation of hydrogenated carbon via destruction of the π-bonds.

Elucidating the hydrogen adsorption mechanism in bare and TMs (Ni, Pd and Cd) decorated Al12P12, B12P12 and C24 nanocages for hydrogen storage via DFT study

This density functional theory investigation aims to assess the hydrogen adsorption potential of bare and metal catalysts (Ni, Pd, and Cd) decorated Al12P12, B12P12, and C24 nanocages for hydrogen storage applications. To find stability of the cages, cohesive energy and Atom-centered Density Matrix Propagation (ADMP) simulation is obtained. The computed adsorption energy (Ead) reveals the physisorption of H2 molecule in all bare cages. Thus, to improve hydrogen adsorption, Ni, Pd and Cd atoms are decorated in bare cages as a catalyst. After H and H2 adsorption in metal decorated cages, the highest Ead obtained is −3.49 and −0.91 eV in Ni decorated Al12P12 cages. The obtained gravimetric densities of ∼6 wt% for all Ni and Pd decorated Al12P12, B12P12, and C24 nanocages meet the Department of Energy (DOE) target. Hence, Ni and Pd catalysts decorated Al12P12, B12P12, and C24 nanocages are proposed as viable materials for hydrogen storage applications.

Design, Synthesis, and Characterization of Al‐Containing Multicomponent Alloys for Hydrogen Storage and Compression

AbstractIn this paper, compositions within the TiZrAlCrMn, TiZrAlCrFe, and TiZrAlMnFe alloy systems that form the C14 Laves phase are investigated. The design, synthesis, structural, and hydrogen storage characterizations for an equiatomic and a non‐equiatomic composition for each alloy system are presented. Additionally, the further development of a thermodynamic method for the calculation of pressure‐composition‐isotherms (PCIs) is presented of C14 Laves phase alloys that absorb hydrogen by solid solution. Overall, the results shown in this paper indicate that Al‐containing multicomponent alloys can present promising hydrogen storage performance under high pressures. Nonetheless, high concentrations of aluminum in highly concentrated (equiatomic) alloys can have a negative impact on the hydrogenation properties. The Ti0.29Zr0.05Al0.05Cr0.26Mn0.35 composition showed promising hydrogenation/dehydrogenation properties. The gravimetric capacity of this alloy is ≈1.76 wt.% H2 and the PCIs measured indicate that this material has potential for high‐pressure hydrogen storage and compression applications. The use of the presented thermodynamic model for the design of multicomponent alloys is suggested.

Study of dual osmium and boron co-doped SWCNTs for reversible hydrogen storage

The dual osmium/boron doped/co-doped armchair single walled carbon nanotubes (SWCNTs) have been explored for hydrogen storage applications via ab-initio method. We thoroughly screen dual osmium/boron doping at two different opposite positions in SWCNTs and analyze bond distances, binding energy, band gaps, electrophilicity, density of states, adsorption energies, adsorption enthalpy, Gibbs free energy and storage capacity. The results summit Osmium doped CNTs as hopeful nominees for hydrogen storage applications. The findings indicates that Osmium atoms doping in opposite sides of CNT along with boron atoms at ortho position (2Os-2BCNT) show 1.95 wt% gravimetric hydrogen storage capacity at 298.15 Kelvin temperature and 1 atm pressure. Furthermore, the feasibility of doped SWCNTs have been explored for storage applications by performing average Van't Hoff desorption temperature calculations and molecular dynamics simulations for 2Os-2BCNT at maximum desorption temperature and 1 atm pressure.

Lignocellulosic Biomass‐Derived Graphene: Fabrication, Challenges and Its Potential for Hydrogen Storage Application

ABSTRACTThis review explores the utilization of lignocellulosic biomass (LCB) waste in the fabrication of graphene and its applications in hydrogen storage. Several LCB wastes, such as rice straws, coconut shells, wheat straws, and sugarcane bagasse, along with the methodology used and the characteristics of the final graphene, have been discussed in detail. It was found that the coconut shells produced crumpled multilayered graphene, rice husks (RHs) provided a mix of graphene layers and amorphous carbon, wheat straw yielded few‐layered graphene, and sugarcane bagasse contributed to different graphene‐like materials. This review has also focused on the various synthesis processes, such as carbonization, hydrothermal carbonization (HTC), chemical activation, pyrolysis, chemical vapor deposition (CVD), and Hummers' method for graphene fabrication from LCB waste, along with their advantages and disadvantages, for a better understanding. Various results have been discussed exploring the use of lignocellulosic biomass‐derived graphene (LCB‐G) and its various modified forms for hydrogen storage applications. Various challenges in graphene fabrication from LCB, such as low yield, product quality, scalability, use of expensive synthesis methods, and toxic chemicals, along with some potential solutions, have been mentioned. Finally, the review concludes with insights into the future of LCB‐G and its role in hydrogen storage while identifying some gaps, such as scalability and product quality, for further research and development.

BH6+: Revisiting borohydride cation with negatively charged boron and its possible implications for hydrogen storage

Boron is usually an electropositive element and its hydrides are known for unusual bonding with excellent hydrogen storage capacity. In this paper, we reinvestigated a borohydride cation, BH6+ using the state-of-the-art DFT and ab initio methods. We noticed that its global minimum structure has two covalent 2c-2e bonds and two polar 3c-2e bonds as revealed by the QTAIM analysis. It has indeed negatively charged boron as verified by various population schemes. ADMP simulation-based trajectory analysis of BH6+ for 40 ps confirmed that this cation is kinetically stable over a wide range of temperatures from 100 to 500 K. The superatomic feature of the BH6+ cluster has also been revealed. We also notice that the addition of electrons to BH6+ leads to its dehydrogenation. This may implicate its possible application in high-capacity hydrogen storage.

Characterization of alane (AlH3) thin films grown by atomic layer deposition for hydrogen storage applications

Alane (AlH3) is an increasingly favored material for hydrogen and energy storage. It has demonstrated its potential in various applications, including rocket fuel, explosives, reducing agents, and serving as a viable source of hydrogen for portable fuel cells. In this study, we present the fabrication, morphology and elemental characterization of an AlH3 thin film grown through atomic layer deposition using a dimethylethylamine alane (DMEAA; AlH3N(CH3)2(CH2CH3)) precursor. The AlH3 thin film exhibited a rough surface with a white-like appearance, forming coarse grains as observed via scanning electron microscopy. X-ray diffraction confirmed the presence of AlH3 and it was compared with an aluminum thin film. Energy-dispersive X-ray spectroscopy and X-ray photoelectron spectroscopy confirmed the presence of pure AlH3 under a very thin aluminum oxide surface layer. Additionally, we propose a dissociation reaction mechanism based on the DMEAA precursor. Our work contributes to the advancement of hydrogen storage materials and energy-related applications that necessitate high hydrogen storage capacity and energy efficiency.

Exploring the structural, physical and hydrogen storage properties of Cr-based perovskites YCrH3 (Y = Ca, Sr, Ba) for hydrogen storage applications

Using first principles calculations, the hydrogen storage, mechanical, dynamic, thermodynamic, electronic and optical properties of YCrH3 (Y = Ca, Sr, Ba) materials are studied for the first time. The lattice constants of CaCrH3, SrCrH3 and BaCrH3 are 3.70, 3.88 and 4.07 Å, respectively. Exploration of the mechanical properties shows that both CaCrH3 and BaCrH3 are brittle, whereas SrCrH3 is ductile. In addition, all compounds are metallic, thus facilitating efficient charge transfer during hydrogen storage and release. According to the Bader partial net charges, the charge transfer in the YCrH3 materials is analyzed. The electron density distributions show that the CaCrH3 hydride contains ionic and covalent bonds, whereas SrCrH3 and BaCrH3 are ionic hydrides. Studies of optical properties reveal that CaCrH3 has the largest static refractive index and dielectric constant. Notably, all the studied hydrides exhibit dynamic, thermodynamic and mechanical stability. The gravimetric hydrogen storage capacities are 3.08, 2.08 and 1.55 wt% for CaCrH3, SrCrH3 and BaCrH3, respectively. These investigations provide an important theoretical basis for further exploring the application of hydride materials in the field of hydrogen storage.

Sustainable fabrication of metal-organic frameworks for improved hydrogen storage

As greenhouse gas emissions become serious, the need for sustainable and efficient hydrogen storage solutions to replace traditional fuel energy becomes increasingly urgent. This study focuses on enhancing the hydrogen storage performance of CuBTC, a metal-organic framework (MOF) via green synthesis, aligning with the green circular economy principles of reducing energy consumption and chemical solvent waste. By applying the Design of Experiments methodology, we systematically explored the impact of different synthesis conditions on CuBTC properties, offering valuable insights for mechanochemical synthesis and hydrogen storage applications. Identified optimal conditions significantly increased CuBTC hydrogen uptake to 3.2 wt% at 20 bar, comparable to solvothermal CuBTC at 3.37 wt% and 10% higher than prior studies. This optimal CuBTC also possesses a comparable hydrogen adsorption rate to solvothermal CuBTC and an accelerated adsorption rate compared to smaller CuBTC crystal samples. A notable achievement of this work is the drastic reduction of the CuBTC synthesis time to just minutes while eliminating the need for chemical solvents. This breakthrough consumes less than 2% of the energy required for traditional solvothermal synthesis and completely avoids chemical solvent waste, marking a significant environmental and efficiency improvement. In addition, the CuBTC formation mechanism was explored in this research, shedding light on the intricate process of crystal structure development. Our findings demonstrate that the ball-milling technique can significantly enhance the hydrogen storage capabilities of CuBTC while reducing energy consumption and chemical solvent waste during the synthesis process.

Concrete Gas Permeability: Implications for Hydrogen Storage Applications

Concrete is widely utilized across various industries as a containment material. One essential property related to its performance is permeability, which determines its ability to allow the passage of gases or liquids through its pores and capillaries and even the transmission of aggressive agents. This study focused on investigating the permeability of gases with varying atomic weights and molecular volumes, such as helium, nitrogen, oxygen, and argon, to pass through concrete. The primary objective was to determine the significance of variation in permeability and to evaluate and differentiate their behavior. To achieve this, concrete test specimens were employed, and factors such as cold joint impact, gas pressure, and specimen saturation levels were considered. Throughout the study, changes in weight, specimen humidity, resistivity, and ultrasonic pulse velocity were monitored. The findings suggested that within concrete, the variation in permeability for these gases is negligible. By utilizing the acquired data, the present study estimated the permeability of hydrogen through mathematical models based on gas pressure and concrete thickness. These insights contribute to a deeper comprehension of concrete gas permeability and its potential impact on improving hydrogen containment.

Deciphering the mechanisms and contributions of ceramic-based materials in hydrogen storage applications: a contemporary outlook

Deciphering the mechanisms and contributions of ceramic-based materials in hydrogen storage applications: a contemporary outlook

Crystal Structure Prediction and Performance Assessment of Hydrogen Storage Materials: Insights from Computational Materials Science

Hydrogen storage materials play a pivotal role in the development of a sustainable hydrogen economy. However, the discovery and optimization of high-performance storage materials remain a significant challenge due to the complex interplay of structural, thermodynamic and kinetic factors. Computational materials science has emerged as a powerful tool to accelerate the design and development of novel hydrogen storage materials by providing atomic-level insights into the storage mechanisms and guiding experimental efforts. In this comprehensive review, we discuss the recent advances in crystal structure prediction and performance assessment of hydrogen storage materials from a computational perspective. We highlight the applications of state-of-the-art computational methods, including density functional theory (DFT), molecular dynamics (MD) simulations, and machine learning (ML) techniques, in screening, evaluating, and optimizing storage materials. Special emphasis is placed on the prediction of stable crystal structures, assessment of thermodynamic and kinetic properties, and high-throughput screening of material space. Furthermore, we discuss the importance of multiscale modeling approaches that bridge different length and time scales, providing a holistic understanding of the storage processes. The synergistic integration of computational and experimental studies is also highlighted, with a focus on experimental validation and collaborative material discovery. Finally, we present an outlook on the future directions of computationally driven materials design for hydrogen storage applications, discussing the challenges, opportunities, and strategies for accelerating the development of high-performance storage materials. This review aims to provide a comprehensive and up-to-date account of the field, stimulating further research efforts to leverage computational methods to unlock the full potential of hydrogen storage materials.