Hydrogen Storage Materials Research Articles

Modeling and simulation of the structural, and optoelectronic properties of aluminum trihydride (β-[formula omitted]) for hydrogen storage

Hydrogen is a promising clean energy source, but its storage poses challenges. In this research, we conducted an in-depth study of the structural and optoelectronic properties of the β-AlH3 phase as a potential material for hydrogen storage. Using the density functional theory (DFT)-based Wien2k code, we optimized the structure of β-AlH3. Hydrogen storage properties show that β-AlH3 contains 10.1% hydrogen by weight, which is a significant amount. Electronic properties reveal that this material is a semiconductor with a wide indirect bandgap of 5.947 eV, obtained by the generalized gradient approximation with modified Becke-Johnson correction (GGA-mBJ). The optical response of β-AlH3 to photons with energies from 0 to 10 eV is also examined for a better understanding of this material. β-AlH3 exhibits a static dielectric permittivity value ε1(ω) of 2.1, indicative of its semiconducting nature. The optical conductivity σ1(ω) shows peaks at 7.25 eV and 8.5 eV, while the absorption coefficient α(ω) increases significantly above the band gap of 5.947 eV, with peaks at 7.2 eV and 9 eV. The refractive index n(ω) and extinction coefficient κ(ω) both display notable features at 7.2 eV and 9 eV, reflecting substantial electronic transitions and optical resonances.This research is crucial to understanding how this material can meet the technological demands of hydrogen storage. The results provide valuable insights into the potential of β-AlH₃ within the future energy landscape, highlighting both advances and challenges in this promising field.

Characteristics of constant pressure dehydrogenation and construction of linear diffusion model for solid hydrogen storage materials: A case study of TiMn1.5 alloy

Solid-state hydrogen storage is considered to be the most promising hydrogen storage technology because of its high volumetric capacity and good security. The process of hydrogenation and dehydrogenation of solid hydrogen storage materials can be characterized by a diffusion kinetic model, which can be used to guide the safe and efficient application of hydrogen storage materials. Currently, experimental study on the dehydrogenation characteristics under constant pressure outer boundary condition has not been carried out methodically, and a simple and reliable diffusion kinetic model under this condition should be established based on the experimental results. In this study, an experimental platform for hydrogen absorption and constant pressure dehydrogenation of solid hydrogen storage materials was independently established. The TiMn1.5 alloy and its interstitial hydrides were taken as the experimental research objects to conduct constant pressure dehydrogenation tests, and the dehydrogenation properties at different temperatures were systematically studied. The results show that the dehydrogenation rate decreases with the increase of testing time. The ultimate capacity of hydrogen release increases first and then decreases with the increasing temperature, reaching the maximum value at 30 °C. It is found that the diffusion coefficient increases linearly with time during constant pressure dehydrogenation process. On this basis, a linear diffusion kinetic model is established. The initial diffusion coefficient D0 calculated by the new model has a quadratic polynomial relationship with temperature, and the increase coefficient α of diffusion coefficient has a linear relationship with temperature. According to the mathematical expressions, the dehydrogenation process of TiMn1.5 alloy at different temperatures can be predicted. The research results can provide theoretical guidance for the safe, efficient and controllable application of hydrogen storage materials.

Effects of Scandium doping on the deuterium absorption and desorption behavior of titanium films

Understanding the effects of Scandium (Sc) on the hydrogen absorption and desorption capabilities and the underlying mechanisms within Ti–Sc alloys is crucial for their applications as hydrogen storage materials. In this study, we explore the influence of Sc on deuterium (D) behavior in Titanium (Ti) films through a combination of experimental characterization and theoretical simulations. The Sc-doped Ti films with different Sc ratio were prepared using magnetron sputtering. Our findings indicate that Sc doping raises the D absorption temperature from 350 °C to 500 °C, and the Sc-doped Ti deuteride films exhibit higher apparent activation energies and temperatures for D desorption. Results from both experiments and DFT calculations indicate that these phenomena are attributed to the atomic size effect, in which the larger Sc atoms reduce the Ti–H spacing, thereby strengthening the interaction between the adjacent Ti atoms and H atoms. The enhanced interaction presents a greater challenge for H atom diffusion within α-Ti and complicates the dissociation of TiH2. This study provides a vital theoretical and experimental basis for understanding the effects of Sc doping on the hydrogen absorption and desorption properties in titanium alloys.

Ca-decorated holey graphyne for reversible hydrogen storage: Insights from DFT analysis

We theoretically examine the hydrogen storage capabilities of a newly synthesized carbon allotrope known as holey graphyne (HGY). HGY exhibits weak interaction with H2, making it unsuitable for storage, thus prompting surface modification. Ca binds to HGY with a binding energy of −2.03 eV and experiences a diffusion energy barrier of 1.49 eV. The supercell of HGY accommodates six Ca atoms, and each Ca atom binds five H2 with an average binding energy of −0.27 eV, resulting in an uptake capacity of 12.07 wt% and desorption temperature of 331K at 5 bar. AIMD simulation and positive phonon frequencies confirms thermal and dynamic stability of Ca-decorated HGY. RDG analysis reveals electrostatic interactions between Ca and HGY, and van der Waals interactions between H2 and Ca. Thus, Ca-decorated HGY shows exceptional uptake capacity, desirable adsorption energy and desorption temperature, making it a suitable material for on-board reversible hydrogen storage in light vehicles.

Correlating the microstructure of titanium hydride with its hydrogenation conditions via thermodynamics and kinetics

Titanium hydride is widely considered as an important hydrogen storage material due to its high capacity, stability and low cost. The microstructure of titanium hydride, which is usually induced by the hydrogenation of titanium, strongly influences its storage performance. However, the relationship between the hydrogenation conditions and the derived microstructure of titanium hydride is still unclear, limiting the development of its structure design strategy. In this work, the microstructure of titanium hydride is correlated with its hydrogenation conditions through the thermodynamics and kinetics. By evaluating the effect of the hydrogenation temperature, pressure and cooling rate, three classes of the hydrogenation processes were clarified as kinetic-limited, continuous and stepwise. Besides, according to the SEM and FIB-STEM results, these different processes are confirmed to greatly vary the bulk microstructure. It is concluded that a fast and continuous transition induces a broken bulk morphology, while a stepwise process leads to a larger bulk grain size. In summary, this study presents a framework for designing titanium hydride structures by modifying phase transition processes through careful adjustment of hydrogenation parameters, namely, a condition-process-structure relationship. This relationship offers crucial guidance in managing the grain refinement or coarsening of hydrides within hydrogen storage components and metallurgical applications.

Advancing the thermodynamic modeling of multicomponent phases in hydrogen-para-equilibrium

We present an advanced approach for the thermodynamic modeling of metal hydrides within the Calculation of Phase Diagrams (CALPHAD) framework. As the traditional CALPHAD method requires significant and time-consuming manual input, often introducing biases into the assessment process, we present a novel solution to automate this. The core of our approach is the development of an open-source, Python-based computational tool designed to calculate para-equilibrium states in hydrogen-multicomponent phases. This tool facilitates a semi-automatic pathway to enhance the CALPHAD evaluation procedure, significantly reducing manual input. We validated our approach by rapidly assessing the (Ce,La)Ni5–H system, a representative material system with significant implications for metal hydride-based hydrogen applications. Our method confirms existing data and reveals new insights into this system’s sorption properties and phase behavior. Using our Python-based tool to optimize parameter sets and calculate Pressure-Composition-Isotherms (PCI), we demonstrate the feasibility of predicting temperature-dependent plateau pressures and hydrogen capacities of multicomponent metal hydrides. This work holds significant potential for future applications in designing hydrogen storage materials, predicting their properties, and extending the methodology to other metal hydride systems.

Parametric Analysis of a Novel Array-Type Hydrogen Storage Reactor with External Water-Cooled Jacket Heat Exchange

Hydrogen energy is a green and environmentally friendly energy source, as well as an excellent energy carrier. Hydrogen storage technology is a key factor in its commercial development. Solid hydrogen storage methods represented by using metal hydride (MH) materials have good application prospects, but there are still problems of higher heat transfer resistance and slower hydrogen absorption and release rate as the material is applied to reactors. This study innovatively proposed an array-type MH hydrogen storage reactor based on external water-cooled jacket heat exchange, aiming to improve the heat transfer efficiency and absorption reaction performance, and optimize the absorption kinetics encountered in practical applications of LaNi5 hydrogen storage material in reactors. A mathematical model was built to compare the hydrogen absorption processes of the novel array-type and traditional reactors. The results showed that, with the same water-cooled jacket, the hydrogen absorption rate of the array-type reactor can be accelerated by 2.78 times compared to the traditional reactor. Because of the existence of heat transfer enhancement limits, the increase in the number of array elements and the flow rate of heat transfer fluid (HTF) has a limited impact on the absorption rate improvement of the array-type reactor. To break the limits, the hydrogen absorption pressure, as a direct driving force, can be increased. In addition, the increased pressure also increases the heat transfer temperature difference, thereby further improving heat transfer and absorption rate. For instance, at 3 MPa, the hydrogen absorption time can be shortened to 147 s.

Recent Progress on Cobalt‐Based Heterogeneous Catalysts for Hydrogen Production from Ammonia Borane

AbstractAmmonia borane (NH3BH3, AB) is a quintessential exemplar of chemical hydrogen storage materials and has been widely used in hydrogen evolution. Although expensive metal catalysts (such as Rh, Ru, Pt, Ag, etc.) exhibit high activity in the hydrolysis of ammonia borane, inexpensive metals are more economical. Cobalt (Co), in particular, is not only relatively inexpensive and readily available, but also possesses high activity and selectivity. Compared to other catalysts, cobalt‐based catalysts have better durability and can maintain catalytic activity for a longer period of time, making them favored by researchers. These catalysts demonstrate excellent stability, hydrogen evolution rate, and turn over frequency. This article summarized previous progress in low price metal cobalt‐based catalysts for hydrogen precipitation from ammonia borane, focusing on cobalt‐based catalysts supported on various supports, especially those supported on carbon materials, metal oxides, MOFs, and nickel foams. The characteristics of high‐performance catalytic systems are analyzed in detail. The development prospects of Co catalysts for hydrogen production from ammonia borane were also discussed. In summary, this review compiles various supported and other types of cobalt based catalysts in recent years, and also identifies the existing problems with these catalysts, providing a reference for developers to study these catalysts. It is believed that through careful regulation of the electronic and spatial structures of Co based catalysts, well‐designed Co based non precious metal catalysts will play a significant role in the decomposition of ammonia borane.

Performance optimization of hydrogen storage reactors based on PCM coupled with heat transfer fins or metal foams

Metal hydride is a type of solid hydrogen storage material that offers excellent hydrogen absorption and desorption reaction properties. However, there is a strong thermal effect during the reaction process when the materials are applied in reactors. Thus, effective thermal management techniques are crucial for promoting efficient reactions. Prior studies on the subject have shown that phase change materials can be coupled with metal hydride reactors to transfer the reaction heat. To further enhance the transfer of heat and reaction efficiency of the metal hydride reactors based on phase change materials, this study explored heat transfer enhancement methods on the phase change materials side, including adding heat transfer fins and discussing the fin parameters and composite foam metal. The findings of the study showed that in comparison to the reactor without fins, the absorption rate of adding 10 sets of fins can increase by 28%, and as the number of fins increased to 14, this value could increase to 39.4%. The use of Y-shaped fins did not substantially improve the reaction rate, mainly due to the sufficient number of straight fins, and the heat transfer area reaching the limit of the fin enhanced the process of heat transport. Thus, the improved method of using copper foam is further considered. Compared with the reactor with and without fins, the absorption rate of the copper foam coupled reactor is increased by 23.4% and 61.3%, respectively.

Multiscale modeling of metal-hydride interphases—quantification of decoupled chemo-mechanical energies

The quantification of interphase properties between metals and their corresponding hydrides is crucial for modeling the thermodynamics and kinetics of the hydrogenation processes in solid-state hydrogen storage materials. In particular, interphase boundary energies assume a pivotal role in determining the kinetics of nucleation, growth, and coarsening of hydrides, alongside accompanying morphological evolution during hydrogenation. The total interphase energy arises from both chemical bonding and mechanical strains in these solid-state systems. Since these contributions are usually coupled, it is challenging to distinguish via conventional computational approaches. Here, a comprehensive atomistic modeling methodology is developed to decouple chemical and mechanical energy contributions using first-principles calculations, of which feasibility is demonstrated by quantifying chemical and elastic strain energies of key interfaces within the FeTi metal-hydride system. Derived materials parameters are then employed for mesoscopic micromechanical analysis, predicting crystallographic orientations in line with experimental observations. The multiscale approach outlined verifies the importance of the chemo-mechanical interplay in the morphological evolution of growing hydride phases, and can be generalized to investigate other systems. In addition, it can streamline the design of atomistic models for the quantitative evaluation of interphase properties between dissimilar phases and allow for efficient predictions of their preferred phase boundary orientations.

Bridging Materials and Analytics: A Comprehensive Review of Characterization Approaches in Metal-Based Solid-State Hydrogen Storage.

The advancement of solid-state hydrogen storage materials is critical for the realization of a sustainable hydrogen economy. This comprehensive review elucidates the state-of-the-art characterization techniques employed in solid-state hydrogen storage research, emphasizing their principles, advantages, limitations, and synergistic applications. We critically analyze conventional methods such as the Sieverts technique, gravimetric analysis, and secondary ion mass spectrometry (SIMS), alongside composite and structure approaches including Raman spectroscopy, X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), scanning electron microscopy (SEM), transmission electron microscopy (TEM), and atomic force microscopy (AFM). This review highlights the crucial role of in situ and operando characterization in unraveling the complex mechanisms of hydrogen sorption and desorption. We address the challenges associated with characterizing metal-based solid-state hydrogen storage materials discussing innovative strategies to overcome these obstacles. Furthermore, we explore the integration of advanced computational modeling and data-driven approaches with experimental techniques to enhance our understanding of hydrogen-material interactions at the atomic and molecular levels. This paper also provides a critical assessment of the practical considerations in characterization, including equipment accessibility, sample preparation protocols, and cost-effectiveness. By synthesizing recent advancements and identifying key research directions, this review aims to guide future efforts in the development and optimization of high-performance solid-state hydrogen storage materials, ultimately contributing to the broader goal of sustainable energy systems.

Promoted Two-Step Ammonia Synthesis with CoOOH/Co foam at Ampere-Level Current Density and Nearly 100% Faraday Efficiency from Air and Water.

Ammonia (NH3) is regarded as an essential hydrogen storage material in the new energy field, and plasma-electrocatalytic synthesis of NH3 (PESA) is an alternative to the traditional Haber-Bosch process. Here, a bifunctional catalyst CoOOH/CF is proposed to enhance the PESA process. Benefiting from the efficient activation of O2 by CoOOH/CF, NOx - yield rate can reach the highest value of 171.90mmol h-1 to date. Additionally, CoOOH holds a more negative d-band center, thereby exhibiting weaker adsorption toward NO*, lowering the energy barrier for the rate determining step, resulting in a high NH3 yield rate (302.55mg h-1 cm-2 at -0.8V) with ampere-level NH3 current density (2.86 A cm-2 at -0.8V) and nearly 100% Faraday efficiency (FE, 99.8% at -0.6V). Moreover, CoOOH/CF achieves an excellent 4.54g h-1 NH3 yield rate with 97.9% FE in an enlarged electrolyzer, demonstrating the feasibility of PESA on a large scale.

Hydrogen Storage Materials: Promising Materials for Kazakhstan’s Hydrogen Storage Industry

Hydrogen, widely recognized as an efficient and clean energy carrier, holds significant promise for transforming future energy systems. Despite advances in hydrogen production and cost reduction, challenges in hydrogen storage continue to impede its widespread adoption. Traditional storage methods, such as high-pressure tanks and liquid hydrogen, have limitations related to high energy and resource costs. Solid-state materials offer a safer and more reliable alternative for hydrogen storage under various operating conditions. This review article provides an in-depth analysis of hydrogen storage materials, focusing on metal hydrides, complex hydrides, and carbon-based materials, with particular attention to their thermodynamic, structural, and kinetic properties. Additionally, the article explores the potential application of certain materials in Kazakhstan's hydrogen market, highlighting the country's rich mineral resources and existing industrial infrastructure. By leveraging these resources, Kazakhstan can play a crucial role in advancing hydrogen storage technologies and contributing to global decarbonization efforts. The review aims to offer comprehensive insights into the current state and prospects of solid-state hydrogen storage materials, emphasizing their relevance and potential impact on Kazakhstan's energy sector.

Evolution of Nitrogen-Coordinated Metal Single Atoms Toward Single-Atom Alloys on MgH₂ as Efficient and Stable Hydrogen Spillover Catalysts.

M-N-C catalysts with nitrogen-coordinated metal single-atom active sites have demonstrated high activity for hydrogen storage materials, but their stability in this application remains uncertain. This study addresses this issue by using nickel phthalocyanine (NiPc) molecules on MgH₂ particles as a model system. It is found that the N-coordinated high-valence Ni single atoms in the NiN₄ active site are unstable in the reducing environment of hydrogen storage, spontaneously evolving into zero-valence Ni, forming a Ni₁-Mg single-atom alloy (SAA). The Ni₁-Mg SAA exhibits remarkable stability in catalyzing Mg hydrogen storage reactions. Furthermore, it demonstrates comprehensive catalytic activity for each step of hydrogen absorption and desorption from Mg, surpassing the efficiency of the NiN₄ active site, especially in the critical steps of hydrogenation and dehydrogenation. Overall, the catalytic performance of Ni₁-Mg SAA is superior to most known nickel-based catalysts. This evolutionary process is also observed in FePc, CoPc, and tetraphenylporphyrin nickel (Ni-TPP), suggesting that this reducing transformation is a universal phenomenon for MN₄-type active sites in hydrogen storage catalysis.

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.

Ti/Cr regulated and strategic Ce doped V-Ti-Cr-Mn-Fe high-entropy alloys with extraordinary reversible hydrogen storage properties at ambient temperature

High-entropy alloys (HEAs) are garnering widespread interest due to their exceptional hydrogen storage capabilities at ambient temperatures. Herein, a series of HEAs composed of V-Ti-Cr-Mn-Fe with varying Ti/Cr ratios has been synthesized via arc melting to serve as carrier materials for room-temperature hydrogen storage. Thanks to the composition of a large amount of body centered cubic (BCC) phase V32TixCr58-xMn5Fe5 exhibits excellent hydrogen storage performance, and the hydrogen absorption capacity of these HEAs escalates while the desorption capacity initially rises followed by a decline with an increase in the Ti/Cr ratio. Notably, the HEA with a Ti/Cr ratio of 1.0, namely V32Ti29Cr29Mn5Fe5, demonstrates exceptional performance by absorbing 3.55 wt% H2 within 60 min and rapidly releasing 2.16 wt% H2 within 5 min at 303 K. Further enhancement is achieved with the strategic doping of Ce in the V32Ti29Cr29Mn5Fe5, which leads to the removal of the Ti-rich phase and the incorporation of CeO2, significantly improves the activation performance, allowing the Ce-doped HEA to reach saturation in the 3rd hydrogen absorption cycle. Consequently, the hydrogen ab-/desorption capacities at ambient temperature are further augmented to 3.73 wt% and 2.26 wt%, respectively, and the enthalpies of hydrogen ab-/desorption are significantly reduced to −25.0 and 23.4 kJ/mol H2, marking a new benchmark for V-based HEAs. Dramatically, DFT calculations suggestes that the incorporation of Ce diminishes the structure energy of BCC phase structure for V32Ti29Cr29Mn5Fe4Ce1 as well as elongates the average distance of M−H from 1.955 Å to 1.969 Å, which corroborate the experimental results, offering profound insights into the underlying mechanisms of hydrogen storage within BCC-phase HEAs at ambient temperature.

The integral role of high‐entropy alloys in advancing solid‐state hydrogen storage

AbstractHigh‐entropy alloys (HEAs) have emerged as a groundbreaking class of materials poised to revolutionize solid‐state hydrogen storage technology. This comprehensive review delves into the intricate interplay between the unique compositional and structural attributes of HEAs and their remarkable hydrogen storage performance. By meticulously exploring the design strategies and synthesis techniques, encompassing experimental procedures, thermodynamic calculations, and machine learning approaches, this work illuminates the vast potential of HEAs in surmounting the challenges faced by conventional hydrogen storage materials. The review underscores the pivotal role of HEAs' diverse elemental landscape and phase dynamics in tailoring their hydrogen storage properties. It elucidates the complex mechanisms governing hydrogen absorption, diffusion, and desorption within these novel alloys, offering insights into enhancing their reversibility, cycling stability, and safety characteristics. Moreover, it highlights the transformative impact of advanced characterization techniques and computational modeling in unraveling the structure–property relationships and guiding the rational design of high‐performance HEAs for hydrogen storage applications. By bridging the gap between fundamental science and practical implementation, this review sets the stage for the development of next‐generation solid‐state hydrogen storage solutions. It identifies key research directions and strategies to accelerate the deployment of HEAs in hydrogen storage systems, including the optimization of synthesis routes, the integration of multiscale characterization, and the harnessing of data‐driven approaches. Ultimately, this comprehensive analysis serves as a roadmap for the scientific community, paving the way for the widespread adoption of HEAs as a disruptive technology in the pursuit of sustainable and efficient hydrogen storage for a clean energy future.

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.

Encapsulating Ammonia Borane in Cobalt Decorated Kaolinite Monolith Aerogel for Hydrogen Storage and Controllable Release.

Achieving the "on-off" control of hydrogen release remains a huge challenge in efficiently harnessing hydrogen energy on demand. In this work, a controlled hydrogen production strategy is proposed. Hydrogen carrier ammonia borane (AB) and Co catalyst are loaded into kaolinite aerogel (KA) to obtain a composite AB@Co/KA monolith. The results show that Co particles with surface-oxidized species are uniformly decorated on the surface of aerogel, and AB can fill the pores of aerogel to form a composite hydrogen storage material. Hydrogen generation is modulated on AB@Co/KA by tuning the amount of water added, which achieves an "on-off" hydrogen release on demand. The Co-modified KA (Co/KA) can be repackaged multiple times for recycling use after the AB is completely hydrolyzed. This work provides a promising approach for controlling the release of hydrogen neither the input of additional energy nor foreign reagents added to the reaction system.

Transition-metal-based hydrides for efficient hydrogen storage and their multiple bond analysis: A first-principles calculation

Hydrogen energy plays a growing role in the present energy market and attracts more attention in scientific researches and commercial application. Hydrogen energy has an increasing attractive in energy market due to its high energy density, pollution-free utilization usage and wide availability. Current challenge which obstructs large-scale application is safe and reliable hydrogen storage, which requires finding promising materials to promote hydrogen energy. Therefore, we have predicted three potential lithium-transition metal-based hydrides LiTM3LiH8 (TM = Sc, Ti V) for hydrogen storage based on first principles calculation. The stability analysis based on formation energy, elastic constants and phonon spectra confirms all hydrides are stable and feasible in practical application. Besides, they have a increasing ductility in the order of Sc, Ti and V. Among all studied materials, LiV3LiH8 has the best mechanical characteristics due to its excellent ductility and high Young's modulus (123.19 GPa), which are beneficial for resistance to adverse external surroundings. The electronic properties suggest that all hydrides metallic in band structures. Meanwhile, we analyzed how hydrogen was storage and the binding information from multiple perspectives, including the charge analysis, DOS, ELF and COHP. From multiple analyses of bond strengths, except the strong binding from transition metal, the centered Li atom is verified to possess greater influence than corner Li atom, which makes a viable regulation of hydrogen properties by substituting centered alkali metal atom in future. As concluded in this study, LiTi3LiH8 has a high storage capacity of 4.83 wt% along with a desorption temperature of 305.5 K, which is considered as a promising hydrogen storage material.