Hydrogen Storage Capacity Research Articles

Principles-based investigation of lithium-based halide perovskite X2LiAlH6 (X=K, Mn) for hydrogen storage, optoelectronic, and radiation shielding applications

Scientists devote their time and energy to studying and developing hydrogen storage devices to address the energy crisis and climate change. Because of this, investigations are conducted to reveal the optoelectronic, structural, bader charge, electronic charge density, and hydrogen storage properties of X2LiAlH6 (X = K, Mn) within the framework of density functional theory, and calculations of the structural characteristics were carried out utilizing local and nonlocal, and hybrid functionals. An additional onsite Coulomb parameter (GGA + U), which includes the Hubbard parameter, was used to apply the potential. Calculations based on the Kramer-Kroning principle were used to determine the dielectric function, refractive index, extinction coefficient, and energy loss function. The results indicate that K2LiAlH6 and Mn2LiAlH6 are highly suitable for hydrogen storage applications. The gravimetric ratios of hydrogen storage capacities for both investigated materials are 5.2 wt %, and 7.5 wt %, respectively. The interaction of the Mn-d, Li-s, K-s, and H-s/p orbitals was the cause of hybridization, according to the optoelectronic characteristics. Compound stability is indicated by the negative computed formation energy of the materials under investigation. The electronic charge density analysis showed a mixed-bond semiconductor with low ionicity and high covalence. In addition, the radiation shielding properties of Mn2LiAlH6 and K2LiAlH6 were investigated using Phy-X software, showing promising results in linear attenuation, half-value layer, and mean free path, particularly for Mn2LiAlH6 due to its higher atomic number. This groundbreaking study represents a pioneering computational exploration of X2LiAlH6, offering promising advancements for future research in hydrogen storage applications.

The Potential for the Use of Hydrogen Storage in Energy Cooperatives

According to the European Hydrogen Strategy, hydrogen will solve many of the problems with energy storage for balancing variable renewable energy sources (RES) supply and demand. At the same time, we can see increasing popularity of the so-called energy communities (e.g., cooperatives) which (i) enable groups of entities to invest in, manage, and benefit from shared RES energy infrastructure; (ii) are expected to increase the energy independence of local communities from large energy corporations and increase the share of RES. Analyses were conducted on 2000 randomly selected energy cooperatives and four energy cooperatives formed on the basis of actual data. The hypotheses assumed in the research and positively verified in this paper are as follows: (i) there is a relationship between hydrogen storage capacity and the power of RES, which allows an energy community to build energy independence; (ii) the type of RES generating source is meaningful when optimizing hydrogen storage capacity. The paper proves it is possible to build “island energy independence” at the local level using hydrogen storage and the efficiency of the power-to-power chain. The results presented are based on simulations carried out using a dedicated optimization model implemented by mixed integer programming. The authors’ next research projects will focus on optimizing capital expenditures and operating costs using the Levelized Cost of Electricity and Levelized Cost of Hydrogen methodologies.

First principles investigation of structural, elastic, thermoelectric, electronic and optical properties XH3 (X=Ac, La) for hydrogen storage

Efficient hydrogen storage is essential for its use as an energy source. Considering the various methods, hydrogen storage in solid materials shows great promise but requires further research. This study employs density functional theory using the Wien2k, with the LSDA method to determine the stability of this storage mode, and LSDA + mBJ to calculate the electronic, optical, and thermoelectric properties of AcH3 and LaH3. The electronic properties reveal that XH3 (X = Ac, La) exhibits a semiconducting nature with indirect energy gaps in both cases. The analysis of hydrogen storage properties determined the gravimetric hydrogen storage capacities for AcH3 and LaH3 to be 1.297 and 2.086 wt%, respectively. Calculations of the elastic constants validated the mechanical stability of these compounds. Thermoelectric characteristics, including electrical and thermal conductivity, Seebeck coefficient, electronic specific heat capacity, and Pauli magnetic susceptibility, have been evaluated, highlighting their p-type characteristics. The figure of merit indicates their potential for thermoelectric devices. Gravimetric ratios suggest significant hydrogen storage capacity, which could contribute to various transportation and energy applications.

Production of CO-free H2 through aqueous formic acid dehydrogenation over the α-Mo2C/NC catalyst

Formic acid (FA) is considered a convenient hydrogen carrier with a high hydrogen-storage capacity. Although the non-noble-metal-based catalysts for FA dehydrogenation have made significant progress in recent years, they still face some challenges, such as complex preparation methods and inefficient FA dehydrogenation. Herein, a N-doped carbon (NC) supported α-Mo2C catalyst was successfully synthesized by the one-step pyrolysis strategy and performed excellent catalytic activity for neat FA decomposition while with a low dehydrogenation selectivity. The addition of water significantly improved the FA dehydrogenation selectivity and the α-Mo2C/NC catalyst showed a gas production rate of 224.19 mL/gcat./h and an almost complete dehydrogenation selectivity in the aqueous FA (40 vol.%) at 98 °C. Moreover, no significant deactivation was found during the 60 h stability test under different FA concentrations via this catalyst. The use of NC supported α-Mo2C obtained by one-step pyrolysis as an effective non-noble-metal catalyst and H2O introduction to promote selectivity could provide a novel low-cost­ H2 production strategy from FA.

DFT investigation of thermodynamic, electronic, optical, and mechanical properties of XLiH3 (X= Mg, Ca, Sr, and Ba) hydrides for hydrogen storage and energy harvesting

The present study investigates the hydrogen storage capacity and physical properties of the perovskite hydrides XLiH3 (X = Mg, Ca, Sr, and Ba). The studied compounds MgLiH3, CaLiH3, SrLiH3, and BaLiH3 have lattice constants 3.76, 4.29, 4.64, and 5.04 Å, respectively. These compounds are also observed to be stable in cubic phase under atmospheric pressure and temperature conditions. They have hydrogen storage capacities 8.76 wt%, 5.99 wt%, 3.07 wt%, and 2.03 %, respectively. The SrLiH3 compound has the greatest Debye temperature (θD) of 344.41 K. The analysis of the electronic band structure and density of states reveals that perovskite hydrides have semiconducting characteristics with indirect band gap values of 2.66, 2.34, 1.94, and 1.37 eV, respectively. The materials are semiconductors and have suitable band gaps to be utilized in optical devices. Therefore, the optoelectronic properties of dielectric constants, absorption, and energy loss have been determined to predict the potential of materials for optoelectronic applications. Furthermore, the elastic constants, moduli, and anisotropy are also calculated for the observed materials. The Possion and Pugh ratios indicate these compounds exhibit ductile behaviour and significant anisotropy. Therefore, large values of hydrogen capacities, stabilities, and extraordinary physical behaviour make them important for hydrogen storage systems.

Rare-Earth Metal-Based Materials for Hydrogen Storage: Progress, Challenges, and Future Perspectives.

Rare-earth-metal-based materials have emerged as frontrunners in the quest for high-performance hydrogen storage solutions, offering a paradigm shift in clean energy technologies. This comprehensive review delves into the cutting-edge advancements, challenges, and future prospects of these materials, providing a roadmap for their development and implementation. By elucidating the fundamental principles, synthesis methods, characterization techniques, and performance enhancement strategies, we unveil the immense potential of rare-earth metals in revolutionizing hydrogen storage. The unique electronic structure and hydrogen affinity of these elements enable diverse storage mechanisms, including chemisorption, physisorption, and hydride formation. Through rational design, nanostructuring, surface modification, and catalytic doping, the hydrogen storage capacity, kinetics, and thermodynamics of rare-earth-metal-based materials can be significantly enhanced. However, challenges such as cost, scalability, and long-term stability need to be addressed for their widespread adoption. This review not only presents a critical analysis of the state-of-the-art but also highlights the opportunities for multidisciplinary research and innovation. By harnessing the synergies between materials science, nanotechnology, and computational modeling, rare-earth-metal-based hydrogen storage materials are poised to accelerate the transition towards a sustainable hydrogen economy, ushering in a new era of clean energy solutions.

Optimization of reversible solid oxide cell system capacity combined with an offshore wind farm for hydrogen production and energy storage using the PyPSA power system modelling tool

AbstractEight scenarios where high efficiency reversible solid oxide cells (rSOC) are combined with an offshore wind farm are identified. Thanks to the PyPSA power system modelling tool combined with a sensitivity study, optimized rSOC system capacities, hydrogen storage capacities, and subsea cable connection capacities are investigated under various combinations of rSOC system capital cost, prices paid for hydrogen, and electricity prices, which give indications on the most profitable scenario for offshore hydrogen production from a 600 MW wind farm situated 60 km from shore. Low electricity prices (yearly average 45 £/MWh) combined with mild fluctuations (standard deviation 6 or 13 £/MWh) call for dedicated hydrogen production when the hydrogen price exceeds 4 £/kg. High electricity prices (yearly average 118 or 204 £/MWh), combined with extreme fluctuations (standard deviation between 73 and 110 £/MWh), make a reversible system economically profitable. The amount of hydrogen which is recommended to be reconverted into electricity depends on the price paid for hydrogen. Comparison of the optimized cases to the default case of a wind farm without hydrogen production improved profit by at least 3% and up to 908%. Comparison to the default case of dedicated hydrogen production, showed that in the case of low hydrogen prices, an unprofitable scenario can be made profitable, and improvement of profit in the case of a profitable default case starts at 4% and reaches numbers as high as 324%.

Model catalytic studies on the thermal dehydrogenation of the benzaldehyde/cyclohexylmethanol LOHC system on Pt(111).

We investigated the dehydrogenation reaction and the thermal robustness of the liquid organic hydrogen carrier (LOHC) couple benzaldehyde/cyclohexylmethanol on a Pt(111) model catalyst in situ in synchrotron radiation photoelectron spectroscopy- and complementary temperature-programmed desorption experiments. The system stores hydrogen in a cyclohexyl group and a primary alcohol functionality and achieves an attractive hydrogen storage capacity of 7.0 mass%. We observed a stepwise dehydrogenation mechanism, characterized by a low temperature dehydrogenation of the alcohol group at 235 K. However, stability limitations challenge the system's applicability as reversible hydrogen storage solution, as the resultant aldehyde was found to decompose during the dehydrogenation of its cyclohexyl group (between 250 and 350 K). A comparison of cyclohexylmethanol with the structurally related secondary alcohol (1-cyclo-hexylethanol; 6.3 mass% hydrogen) revealed a parallel stepwise dehydrogenation pattern for both compounds, but a technically relevant superior thermal robustness of the latter. This demonstrates the influence of the alcohol group's substitution degree on the dehydrogenation characteristics of alcohol-functionalized LOHC compounds. Density functional theory calculations are in good agreement with the experimentally observed stability trend.

Modeling and design for metal hydride-based hydrogen storage systems in underwater PEMFC applications

Utilizing metal hydride materials presents a promising avenue for establishing a highly concentrated hydrogen medium suitable for onboard vehicle applications, including underwater contexts. This paper introduces a design solution devised to estimate the characteristics of a metal hydride-based hydrogen storage system tailored for underwater vehicle deployment. The solution facilitates sensitivity analysis across various parameters by offering system mass and volume estimations. The findings highlight the significance of thermodynamic properties and operational conditions in determining the suitability of metal hydrides for compact and efficient hydrogen storage. The study underscores the importance of refueling time, L/D ratio, cooling fluid temperature and velocity, and hydrogen storage capacity in influencing system mass, volume, and thermal management. The model provides insights into the design and optimization of metal hydride-based hydrogen storage systems, offering a comprehensive approach to enhancing performance and reliability for underwater applications.

Ti-decorated B-doped biphenylene: A hydrogen storage sponge at room temperature

It has always been a difficult problem to design Kubas-type hydrogen storage materials that make hydrogen molecules activate but do not dissociate. Density functional theory calculations confirm that Ti decorated B-doped biphenylene is the first two-dimensional room-temperature hydrogen storage sponge reported so far. The hydrogen adsorption energy of Ti-decorated B-doped biphenylene is in the range of −0.29 ∼ −0.51 eV with hydrogen storage capacity is 6.58–9.13 wt%. What's very interesting and exciting is that the Kubas interaction between Ti sites and H2 can be regulated by changing the electron occupation state of the dx2-y2 orbitals of Ti, and this regulation can be realized through the uniaxial lattice strain in the XOY plane. The average hydrogen adsorption energy of tensile Ti-decorated B-doped biphenylene ranges between −0.34 ∼ −0.66 eV, while −0.22 ∼ −0.48 eV for compressed one. This process makes the reversible hydrogen storage as simple and feasible as a sponge absorbing water. This study provides clear structural for the transformation mechanism to form a folded structure and also provides an important precedent model.

Catalyst Design and Engineering for CO2-to-Formic Acid Electrosynthesis for a Low-Carbon Economy.

Formic acid (FA) has emerged as a promising candidate for hydrogen energy storage due to its favorable properties such as low toxicity, low flammability, and high volumetric hydrogen storage capacity under ambient conditions. Recent analyses have suggested that FA produced by electrochemical carbon dioxide (CO2) reduction reaction (eCO2RR) using low-carbon electricity exhibits lower fugitive hydrogen (H2) emissions and global warming potential (GWP) during the H2 carrier production, storage and transportation processes compared to those of other alternatives like methanol, methylcyclohexane, and ammonia. eCO2RR to FA can enable industrially relevant current densities without the need for high pressures, high temperatures, or auxiliary hydrogen sources. However, the widespread implementation of eCO2RR to FA is hindered by the requirement for highly stable and selective catalysts. Herein, the aim is to explore and evaluate the potential of catalyst engineering in designing stable and selective nanostructured catalysts that can facilitate economically viable production of FA.

Water-in-oil emulsions as micro-reactors for achieving extremely rapid and high hydrogen uptakes into clathrate hydrates

As humanity transitions to a low-carbon future, hydrogen, with its high energy density and zero carbon emissions, is gaining prominence, and efficient hydrogen storage is thus a critical area of research. Storing hydrogen in a solid form by forming hydrates, ensuring straightforward formation and dissociation, environmental friendliness, and stability, is emerging as a new technology. In particular, the use of thermodynamic promoters such as tetrahydrofuran (THF) to form binary hydrogen hydrates enables hydrogen storage under much milder conditions compared to traditional compression and liquefaction processes. However, slow hydrate formation kinetics currently hinder commercialization, necessitating breakthroughs in this area. This study reports extremely rapid and high hydrogen uptake in binary hydrogen + THF hydrates by utilizing a water-in-oil emulsion. A hydrogen storage capacity of approximately 51.23 mmol H2/mol H2O and the hydrogen uptake rate of 91.71 mol min−1 m−3 water were achieved, significantly outperforming existing studies conducted at pressures below 15 MPa. This remarkable kinetics was achieved by controlling the distribution of THF within a ternary emulsion system composed of water, isooctane, and THF. Phase equilibrium measurements and a series of kinetic tests validated that using an excess of THF over stoichiometric amounts can lead to such high and rapid hydrogen uptake. Consequently, a hydrate formation mechanism in the emulsified system was suggested based on the results of a Raman analysis, water droplet size measurements, and 1H NMR analysis. These results will pave the way for further advances in practical hydrate-based hydrogen storage technology.

Numerical investigations into the comparison of hydrogen and gas mixtures storage within salt caverns

Salt caverns, long used for natural gas storage to manage peak loads, are being considered for hydrogen storage as part of the shift towards greener fuels. This transition necessitates re-evaluating heat and fluid transport to ensure the suitability of storage sites. A comparative analysis between current (natural gas and compressed air) and prospective (hydrogen and gas mixtures) storage systems was conducted using a standardized historical cycle over thirty days to identify trends. Hydrogen exhibited the lowest cumulative temperature and pressure increase (17 °C, 0.40 MPa), but the greatest variability per cycle, with an average range of 26 °C and 1.6 MPa. This higher fluctuation could potentially limit its use in short-term cycles compared to natural gas. Moreover, hydrogen's storage capacity was found to be a third of natural gas's, at only 6.6 GWh for the cavern design and specified pressure limits. These findings indicate that while hydrogen presents a greener alternative, its high variability and lower storage capacity pose challenges for its use in existing infrastructure, highlighting the need for further research to optimize its storage and utilisation in energy systems.

Insight into the Reversible Hydrogen Storage of Titanium-Decorated Boron-Doped C20 Fullerene: A Theoretical Prediction

Hydrogen storage has been a bottleneck factor for the application of hydrogen energy. Hydrogen storage capacity for titanium-decorated boron-doped C20 fullerenes has been investigated using the density functional theory. Different boron-doped C20 fullerene absorbents are examined to avoid titanium atom clustering. According to our research, with three carbon atoms in the pentagonal ring replaced by boron atoms, the binding interaction between the Ti atom and C20 fullerene is stronger than the cohesive energy of titanium. The calculated results revealed that one Ti atom can reversibly adsorb four H2 molecules with an average adsorption energy of −1.52 eV and an average desorption temperature of 522.5 K. The stability of the best absorbent structure with a gravimetric density of 4.68 wt% has been confirmed by ab initio molecular dynamics simulations. These findings suggest that titanium-decorated boron-doped C20 fullerenes could be considered as a potential candidate for hydrogen storage devices.

Prediction of the optimal hydrogen storage in high entropy alloys

Hydrogen is the most abundant element in nature, characterized by its vast resources, recyclability, and environmentally friendly. Also, it can exist in various forms, such as gas, liquid, or solid, to meet different storage needs. In solid-state storage, the hydrogen storage alloys have received widespread attention due to hydrogen is stored in the form of hydrides. In recent years, high entropy alloys (HEAs), as a new type of novel alloy design concept have attracted a lot of attention in many fields including hydrogen storage due to their unique structures and excellent properties. Moreover, the freedom of element selection leads to various types of HEAs, further enhancing the potential for their application in hydrogen storage. This article focuses on the hydrogen storage performance of HEAs and provides a comprehensive overview of the hydrogen storage mechanism, thermodynamics, and kinetics. Additionally, we summarize and compare the hydrogen storage capacities of previously published HEAs and introduce two empirical parameters, valence electron concentration (VEC) and atomic size difference (δ), and their relationship with hydrogen storage capacity. By applying the K-means clustering algorithm, we conclude that the optimal hydrogen storage capacity of HEAs occurs when 4 <VEC < 6 and 5.3 % <δ < 7.5 %. This finding offers valuable guidance for the future design of efficient hydrogen storage HEAs.

HyStor: An experimental database of hydrogen storage properties for various metal alloy classes

In this work, we introduce the HyStor database, consisting of 1282 metal alloys along with their maximum hydrogen storage capacity (H2wt%) at a given absorption temperature. The curated HydPark database consist of 831 entries. We sourced compositions from research articles and various patent documents, resulting in addition of 451 compositions to the HydPark database. The addition is reflected in the data across all existing classes of alloys. Further, low entropy alloys (LEA), medium entropy alloys (MEA) and high entropy alloys (HEA) have been newly included classes. This has broadened the scope of the database to encompass the latest materials of interest for hydrogen storage. HyStor contains representation of 54 elements, with a temperature range of 200–800 K, and H2wt% ranging from 0.1 to 7.19. We conducted thorough checks for duplicate entries, erroneous data, and conflicting compositions within the database to ensure data quality. Furthermore, we conducted multiple tests to identify potential outlier compositions. The data curation and updation reflects into slight improved error metrics of the HYST model, reducing the Mean Absolute Error (MAE) from 0.31 to 0.29 and increasing the R2 score from 0.77 to 0.79.

Effect of Nb on hydrogen storage properties of Ti–V–Cr-based alloys

This research investigates the impact of incorporating Nb into Ti–V–Cr-based alloys, with compositions ranging from Ti30-xV35Cr35Nbx (x = 0, 5, 10, 15, and 20 at. %), with the objective of enhancing hydrogen storage properties. Employing a comprehensive approach encompassing design, synthesis, and characterization, the study aimed to develop novel hydrogen storage alloys. Utilizing the CALPHAD method, the alloys were designed to anticipate the formation of multicomponent single-phase structures. Structural and microstructural analyses of the synthesized alloys were conducted using XRD, SEM, and EDS techniques. The hydrogen storage capabilities were evaluated utilizing a Sieverts’ type apparatus. The investigated alloys displayed a singular-phase BCC solid solution, characterized by dendritic microstructures. Notably, the Nb-free alloy, Ti30V35Cr35, demonstrated the highest hydrogen storage capacity, reaching 3.62 wt% (∼1.9 H/M) under 20 bar of H2 at room temperature. Among the Nb-containing alloys, Ti25V35Cr35Nb5 exhibited a capacity of 2.91 wt% (∼1.6 H/M) under identical conditions. Furthermore, the incorporation of Nb up to 10 at. % effectively bolstered cycle durability. This study underscores the presence of an optimal Nb content crucial for achieving the highest hydrogen capacity and cycle durability in these alloys.

Physically activated resorcinol-formaldehyde derived carbon aerogels for enhanced hydrogen storage

Carbon aerogels have great potential as hydrogen storage materials owing to their exceptional specific surface area, low weight, and high porosity. These characteristics improve the ability to increase hydrogen adsorption capacity, making them promising candidates for hydrogen storage materials. Nevertheless, the implementation encounters obstacles such as limited storage capacity under ambient temperature and pressure. The present study reports the improved hydrogen storage capacity of carbon aerogels synthesized by Pekala's sol-gel method and optimized by physical activation. This study aims to optimize specific surface area and micropore volumes by physical activation to enhance hydrogen adsorption via the physisorption mechanism. The as-synthesized carbon aerogel has a specific surface area of 579.53 m2/g with a pore volume of 0.34 cm3/g whereas this surface area and pore volume have been tuned using its physical activation. The physically activated carbon aerogel shows a significantly higher specific surface area of 799.68 m2/g with a pore volume of 0.47 cm3/g as compared to the pristine carbon aerogel. This optimization in the specific surface area has enhanced the hydrogen storage capacity of carbon aerogel. The activated carbon aerogel exhibits a promising hydrogen storage capacity of 5.28 wt% at liquid nitrogen temperature under a hydrogen pressure of 22 atm whereas 3.39 wt% of hydrogen storage capacity has been seen in the unactivated carbon aerogel under the same conditions. In addition, activated carbon aerogel showed good hydrogen adsorption and desorption kinetics up to 30 cycles at room temperature (27 °C) under 22 atm hydrogen pressure. The reason behind enhanced hydrogen adsorption capacity in activated carbon aerogel has been put forward using various characterization techniques like XRD, TEM, SEM, and BET and discussed in the mechanism section.

Prediction of comprehensive properties and their hydrogen performance of Mg2XH6(X=Mn, Fe, Co, Ni) perovskite hydrides based on first principles

Hydrogen storage materials are very critical for hydrogen energy utilization. Cubic Mg2XH6(X = Mn, Fe, Co, Ni) hydrogen storage materials are investigated by first principles calculation. The structural stability are confirmed by complex consideration of phonon spectrum, formation energies and elastic constants. They are brittle and hard materials with high temperature applicable potential. Mg2MnH6 and Mg2CoH6 are magnetic compounds while Mg2FeH6 and Mg2NiH6 are non-magnetic materials. Mg2MnH6 and Mg2FeH6 are semiconductors with bandgap of 1.867 eV and 3.318 eV, respectively, indicating they are applicable in optoelectronic field, while Mg2CoH6 and Mg2NiH6 are metallic in energy band structure. They are all ionic compounds which are confirmed by Cauchy pressure, electronic density difference and electronic localization function. Their hydrogen storage capacity are all over 5.2 wt%, which are favorable in practical use. And the moderate desorption temperature of 328.9 K of Mg2MnH6 suggests it is a promising candidate for hydrogen storage.

Orientation engineering of magnesium alloy: A review

Mg and its alloys have garnered significant attention due to their exceptional properties, including low density, good damping capacity, biocompatibility, recyclability, and high hydrogen storage capacity. These attributes position them as promising materials for applications in aerospace, transportation, electronics, and biomedical. The wrought Mg alloys, particularly in sheet form, are important materials for manufacturing lightweight structural components. However, their application is often constrained by relatively low room temperature formability. Preferred orientation, also known as texture, plays a crucial role in determining the plasticity and formability of Mg alloys. In this paper, we propose the concept of “orientation engineering”, which involves controlling the crystallographic orientation, thereby enhancing the plasticity and formability of Mg alloys. This review addresses two main aspects: firstly, it systematically explores how preferred orientation influences the plasticity and formability of Mg alloys, providing a foundation for orientation engineering. Secondly, it comprehensively introduces the development of methods to control grain orientation distribution, including alloying, pre-deformation, and asymmetric processing. This review might enhance the scientific understanding of orientation modification in Mg alloys and offer valuable guidance for future research on high-formability Mg alloys.