High Thermodynamic Stability Research Articles

Ternary π-π Stacking Complexes by Allosteric Regulation in Multilayer Nanographenes.

Construction of π-π stacking supramolecular complexes with more than two different components is challenging due to the weak and directionless nature of dispersion interactions. Here, we report ternary complexes of a ditopic nanographene tetraimide (1), α-substituted phthalocyanine (Pc), and polyaromatic hydrocarbons (PAHs) in solution and the crystalline state via allosteric regulation. Binding of one Pc gives rise to significant distortion and conformational changes in 1 that in turn lead to the inhibition of the second binding of Pc. The conformational changes associated with first binding allowed an allosteric binding of a third component (PAHs) to form ternary complexes in solution. 1H NMR titration revealed moderately high thermodynamic stability for the ternary complexes in CDCl3. Competition between allosterically regulated ternary complexes ([Pc·1·PAH]) and 1:2 stoichiometric binary complexes of 1 with PAHs ([PAH·1·PAH]) was elucidated. Further, the selective formation of ternary complexes in solution led to the generation of ternary cocrystals from a 1:1:1 mixture of three components in solution. Our work shows that large π-conjugated nanographenes designed with allosteric recognition sites allow the construction of multilayer ternary complexes in solution and the solid state even with dispersive π-π interactions.

Optical and thermoelectric properties of layer structured Ba2XS4 (X = Zr, Hf) for energy harvesting applications

The main objective of this research is to provide a comprehensive insight into the optical and thermoelectric properties of layer structured Ba2XS4(X = Zr, Hf) for energy harvesting applications using Density Functional Theory (DFT) and semiclassical Boltzmann transport theory. There is a good match between the computed lattice parameters and the available experimental data. Both compounds are thermodynamically and mechanically stable and they are soft, ductile, machinable, and elastically anisotropic. The indirect band gaps are found to be 1.03 eV for Ba2ZrS4 and 1.48 eV for Ba2HfS4. Both compounds possess a mixture of ionic and covalent bonding confirmed by charge density distribution and Mulliken bond population analysis. The maximum absorption is in the ultraviolet regions (∼13.6eV) of light spectra. The total thermal conductivity increases with temperature due to increasing trend of electronic thermal conductivity. The total thermal conductivity at 700 K along c-axis is 4.6 (6.1 W/mK) for Ba2ZrS4 (Ba2HfS4). For p-type Ba2ZrS4 (Ba2HfS4), power factor (PF) is about 7 (5.7) mW/mK2, whereas for n-type it is about 4 (3.9) mW/mK2 at 700 K along c-axis. The power factors of the studied compounds are much higher than those of the reported GeTe and SnSe which would create great interest for further study. The predicted ZT values at 700 K for p-type Ba2ZrS4 and Ba2HfS4 are 0.7 and 0.6, respectively. These values may further be improved through reduction of thermal conductivity and tuning ductility employing known suitable strategies such as alloying and nano-structuring. Finally, Ba2ZrS4 and Ba2HfS4 can be considered new eco-friendly alternatives to previously studied toxic lead-based thermoelectric materials. Their unique advantages of high thermodynamic stability, non-toxic nature and high performance make them strong candidate for sustainable energy solutions.

AI Prediction of Structural Stability of Nanoproteins Based on Structures and Residue Properties by Mean Pooled Dual Graph Convolutional Network.

The structural stability of proteins is an important topic in various fields such as biotechnology, pharmaceuticals, and enzymology. Specifically, understanding the structural stability of protein is crucial for protein design. Artificial design, while pursuing high thermodynamic stability and rigidity of proteins, inevitably sacrifices biological functions closely related to protein flexibility. The thermodynamic stability of proteins is not always optimal when they are highest to perfectly perform their biological functions. Extensive theoretical and experimental screening is often required to obtain stable protein structures. Thus, it becomes critically important to develop a stability prediction model based on the balance between protein stability and bioactivity. To design protein drugs with better functionality in a broader structural space, a novel protein structural stability predictor called PSSP has been developed in this study. PSSP is a mean pooled dual graph convolutional network (GCN) model based on sequence characteristics and secondary structure, distance matrix, graph, and residue properties of a nanoprotein to provide rapid prediction and judgment. This model exhibits excellent robustness in predicting the structural stability of nanoproteins. Comparing with previous artificial intelligence algorithms, the results indicate this model can provide a rapid and accurate assessment of the structural stability of artificially designed proteins, which shows the great promises for promoting the robust development of protein design.

Upcycling acid waste gas containing H2S and CO2 into syngas and sulfur by non-thermal plasma coupled with Zn-Mo/Al2O3 catalyst

Synergistic conversion of H2S and CO2 into syngas and sulfur in one step, not only achieves harmless treatment, but also produces valuable chemicals, which is an ideal strategy for waste gas upcycling. Nevertheless, due to the kinetic inertia and high thermodynamic stability of H2S and CO2, the process of the reaction has not received enough attention. Non-thermal plasma has advantages over thermal processes in the process of enhanced conversion owning to its non-equilibrium properties. Herein, a novel method of non-thermal plasma coupled by Zn-Mo/Al2O3 catalyst was demonstrated for the simultaneous conversion of H2S and CO2. Furthermore, compared to the single component catalysts (ZnS/Al2O3 and MoS2/Al2O3), the Zn-Mo/Al2O3 catalysts with different Zn/Mo ratios had excellent catalytic performance. In particular, the ZM(4/4) catalyst showed complete conversion of H2S and approximately 62 % of CO2 conversion, with the highest energy efficiency of 0.95 mmol/kJ and 120 h long-term stability. Meanwhile, the mechanism of the synergistic reaction between non-thermal plasma and catalysis was revealed by means of in-situ optical emission spectrometry. This study offers a new strategy for catalyst design for the highly efficient conversion of H2S-CO2 acid waste gas via plasma-catalytic method, and highlights the synergy between Zn-Mo/Al2O3 catalyst and non-thermal plasma to promote catalytic performance.

Transition metal-loaded C2N catalysts for selective CO2 reduction to CH4: Insights from first-principles calculations

The escalating atmospheric CO2 levels due to fossil fuel consumption pose significant environmental challenges, including the greenhouse effect and ocean acidification. Converting CO2 into valuable fuels and chemicals through electrochemical CO2RR is a promising strategy to mitigate these issues. However, the high thermodynamic stability of CO2 and the competing HER present challenges in achieving high selectivity and efficiency. This study employs first-principles calculations to investigate the performance of transition metal trimer catalysts (3TM-C2N, TM = Mn, Mo, Ru, Ti) supported on porous graphitic C2N for CO2RR to CH4. The catalysts were constructed and their stability, electronic structure, and CO2 adsorption mechanisms were systematically analyzed using DFT. The results indicate that 3TM-C2N catalysts are structurally stable, efficiently adsorb and activate CO2, and effectively suppress HER. Notably, 3Mn-C2N demonstrated optimal selectivity for CH3OH and CH4 with a limiting potential of −0.44 V, while 3Ru-C2N showed superior selectivity for the same products at limiting potentials of −0.86 V and −0.73 V, respectively. These findings provide theoretical insights for the experimental optimization of C2N-based catalysts and guide the development of efficient CO2RR electrocatalysts.

A precise prediction of structure stability and hydrogen storage capability of KCdH3 perovskite hydride using density functional theory calculations

Perovskite hydrides materials are acknowledged for hydrogen storage due to their high capacity, reversibility, thermodynamic stability, tunable nature, and potential low-cost solutions. In the current investigation, the four distinct cubic structures of perovskite hydride KCdH3 for the hydrogen storage are investigated with the help of density functional theory and providing valuable insights into stable phases. Electronic, thermal and entropy calculations are performed. Two out of four cubic structure are founded mechanically stable with the gravimetric storage capacity of be 5.5 cwt% and the volumetric storage capacity of 67.69 gH2l−1 which align with the standard situated by the U.S. Department of Energy for the year 2025. Notably, this study is the first comprehensive investigation of all four cubic phases of the KCdH3 compound. The promising hydrogen storage capabilities of these compounds shows the credibility for their effective use as a solid-state hydrogen storage material, and the research aims to further ascertain its stability and storage capacities.

Spatial Confinement of Lithium Borohydride in Bimetallic CoNi-Doped Hollow Carbon Frameworks for Stable Hydrogen Storage.

While lithium borohydride is one of the most promising hydrogen storage materials due to its ultrahigh hydrogen storage density, high thermodynamic stability, kinetic barriers, and poor reversibility, it is far from being used in practical applications. Herein, we prepare a cubic hollow carbon dodecahedron uniformly modified with a bimetallic CoNi alloy (CoNi/NC) for preserving the stable catalytic effect of CoNi alloys toward reversible hydrogen storage. It is theoretically confirmed that bimetallic CoNi alloys effectively weaken the B-H bonds of LiBH4 by extending their average length to 1.33, 0.09 and 0.04 Å longer than that of LiBH4 and LiBH4 under metallic Co, respectively. More importantly, the alloying of Co with Ni avoids the reattachment of H from LiBH4 to the Co surface, which prevents LiBH4 from dehydrogenation for the formation of H2 on the Co surface, thus resulting in an ultralow hydrogen desorption energy of 0.1, 1.85 and 0.52 eV lower than that of LiBH4 and LiBH4 under metallic Co. Therefore, the onset and peak hydrogen desorption temperatures decrease to 130 and 355 °C, respectively, 170 and 97 °C lower than that of bulk LiBH4. More importantly, a reversible H2 capacity of 9.4 wt % is achieved even after 10 cycles.

Biomimetic Entropy-Dominant Molecular Hinges with Picomolar Affinity.

Molecular hinges are ubiquitous in both natural and artificial supramolecular systems. A major challenge to date, however, has been simultaneously achieving high thermodynamic and kinetic stability. Here, we employ host-enhanced intramolecular charge-transfer interactions to mediate entropy-favored complexation between a flexible AB2-type guest and a macrocyclic host, forming a new type of molecular hinge with an ultrahigh picomolar binding affinity (Ka > 1012 M-1). This entropy-promoted hinge modulates photoisomerization, exhibiting a substantial preference for the E-isomer, which is further demonstrated to mirror the natural retinal-opsin cycle, promoting the sensitization of visible light. This work unveils an efficient approach to exploit entropy-dominant architectures for the design of hierarchical molecular systems.

Constructing Ni/CeO2 synergistic catalysts into LiAlH4 and AlH3 composite for enhanced hydrogen released properties

The high hydrogen release temperature and thermodynamic stability of the coordination hydride LiAlH4 render it unsuitable for direct application. This work intends to improve the hydrogen release properties via compositing LiAlH4 and AlH3 with similar initial hydrogen release temperatures and introduce efficient additive Ni/CeO2 composite. The thermal stability of the composite system LiAlH4-AlH3 is enormously reduced compared to that of LiAlH4. In addition, the preferential release of hydrogen from LiAlH4 in the composite system provides additional heat for the subsequent release of hydrogen from AlH3, accelerating the hydrogen release process. As a result, LiAlH4-AlH3-Ni/CeO2 composite performs enhanced hydrogen release performance with a hydrogen release capacity of 8.27 wt% hydrogen within 300 ℃ and a dehydrogenation onset temperature as low as 72.9 ℃. The enthalpy change of the first step hydrogen release reaction decreases from −11.99 kJ mol−1 (LiAlH4) to −2.02 kJ mol−1 (LiAlH4-AlH3). Theoretical calculations indicate that both atomic dehybridisation and electron redistribution expedite the breaking of the Al-H bond and the consequent release of hydrogen.

Magnesium hydrogen storage: Temperature control via particle swarm with nonlinear inertia strategy

Magnesium-based hydrogen storage has garnered significant attention in the field of hydrogen storage due to its notable advantages, including high hydrogen storage capacity and low material cost. However, the relatively high thermodynamic stability of magnesium-based hydrogen storage materials necessitates heating the material to a specific temperature during the hydrogen charging and discharging processes, severely limiting the practical application and further development of this technology.Therefore, this paper aims to design a temperature control system for a magnesium-based solid-state hydrogen storage bottle. The system employs an optimized particle swarm optimization (PSO) algorithm to determine PID parameters, enabling rapid preheating of the hydrogen storage bottle and maintaining a stable operating temperature. Furthermore, by incorporating an appropriate penalty function, the system effectively suppresses temperature overshoot, preventing adverse effects on hydrogen storage performance caused by transient high temperatures, thereby ensuring the safety and stability of the hydrogen storage process.

Molecular peptide grafting as a tool for creating new generation of biopeptides: A mini-review

Molecular peptide grafting (MPG) is the isolation/synthesis of a bioactive fragment of a peptide/protein and its subsequent transfer to a target protein/peptide to create a new protein product with specified unique biological properties. This is one of the methods together with molecular stapling and peptide backbone circularization to strengthen the structural organization of short peptides. Nowadays research on MPT is mainly focused on demonstrating its usefulness and applicability, rather than on the development of next-generation biopeptides. The purpose of the mini-review is to demonstrate the applicability of MPT to create stable and bioavailable peptides of a new generation with enhanced biological properties. Choosing the right scaffold for subsequent inoculation of a biologically active peptide sequence into it is the most important task in creating targeted biopeptides. Peptides with the necessary framework, such as cyclotides, can be obtained by three-phase synthesis. Cyclotides have a common mechanism of action. Their biological activity is determined both by the ability to bind proteins with the formation of pores and destruction of biological target-membranes, and by the properties necessary to create new peptides in the scaffold. Various peptide inserts can be used to ensure the functionality of new biopeptides obtained by the MPT method. Different peptide drugs are an example of the effective practical use of MTP. Consequently, MPT makes it possible to effectively design a new generation of biopeptides characterized by high epitope thermodynamic and metabolic stability with new or enhanced biological functions. However, the effectiveness of the peptides obtained by the MPT must be proved in vitro and in vivo.

Exploring the Structural and Electronic Properties of Niobium Carbide Clusters: A Density Functional Theory Study.

This paper systematically investigates the structure, stability, and electronic properties of niobium carbide clusters, NbmCn (m = 5, 6; n = 1-7), using density functional theory. Nb5C2 and Nb5C6 possess higher dissociation energies and second-order difference energies, indicating that they have higher thermodynamic stability. Moreover, ab initio molecular dynamics (AIMD) simulations are used to demonstrate the thermal stability of these structures. The analysis of the density of states indicates that the molecular orbitals of NbmCn (m = 5, 6; n = 1-7) are primarily contributed by niobium atoms, with carbon atoms having a smaller contribution. The composition of the frontier molecular orbitals reveals that niobium atoms contribute approximately 73.1% to 99.8% to NbmCn clusters, while carbon atoms contribute about 0.2% to 26.9%.

Investigation of the structural properties of Si4+-doped HAP coatings on Ti-6Al-4V substrate as a corrosion barrier in biomedical media

The coatings of co-substituted bioactives play an important role in stimulating biological and physical properties for biomedical applications. Hydroxyapatite (HAP), a mineral compound possessing a hexagonal structure, exhibits high thermodynamic stability under typical physiological conditions. In this experimental study, Si4+-doped HAP coatings with varying concentrations (2.5 %, 5 %, and 10 % wt) were prepared on a Ti-6Al-4V substrate using the spin-coating technique and extreme centrifugal force (2500 rpm). The coated samples were characterized by XRD, FTIR, AFM, FESEM, and EDS techniques. The presence of cracks and voids in the HAP coatings detrimentally affected the performance of the implants. Tetraethyl orthosilicate (TEOS) was used in the coatings to mitigate the cracks and voids. Polarization and EIS studies in the simulated body fluid (SBF) were used to assess the corrosion resistance of the coatings. The decrease in current density and the improved resistance to corrosion observed in the coated samples, as compared to the uncoated Ti-6Al-4V, demonstrate the corrosion-inhibiting effects of anodizing. The integration of Si4+ ions in the structure of HAP caused the size of nanoparticles to decrease from 16.23 nm to 11.67 nm, and the surface roughness of the produced coatings exhibited a decrease from 29.18 to 5.65 nm. In the Nyquist plots, the 5 % Si4+-doped HAP coating displayed the highest Rct value of 17.99 MΩ.cm2 compared to the bare Ti-6Al-4V with a resistance of 0.13 MΩ.cm2. The 5 % Si4+-doped HAP coating was chosen as the optimal sample based on the study results. The results of this work show that surface modification with Si4+-doped HAP coatings is a promising approach for improving the functionality of the Ti-6Al-4 V alloy for biomedical applications.

Early transition metal oxides with oxygen vacancies as new thermodynamically stable materials for electrocatalysis

Currently developed electrocatalysts are difficult to achieve high thermodynamic stability at each active site. Early transition metal oxides are promising electrocatalysts with excellent thermodynamic stability and water dissociation ability for alkaline hydrogen evolution reaction (HER). However, they have not been developed as direct-electrocatalysts for water splitting. Here, we introduce oxygen vacancies (Vo) by electrodeposition to convert early transition metal oxides (scandium oxide (Sc2O3), yttrium oxide (Y2O3), and zirconium oxide (ZrO2)) into active electrocatalysts. By optimizing the metal element species and Vo content, the screened Y2O2.13@GP shows the lowest overpotential (266 mV at 500 mA cm−2. Moreover, Y2O2.13@GP is able to operate stably for over 1000 h at a current density of 500 mA cm−2 under harsh industrial conditions of 6.0 M KOH and 80°C without dissolution and reconstruction. Experimental studies and theoretical calculations indicate that the introduction of Vo can enhance the conductivity of the catalyst, increase the exposure of the active sites, modulate the electronic structure of Y2O2.13@GP, and decrease the *H adsorption and water dissociation energy barriers.

Structure and sequence at an RNA template 5' end influence insertion of transgenes by an R2 retrotransposon protein.

R2 non-long terminal repeat retrotransposons insert site-specifically into ribosomal RNA genes (rDNA) in a broad range of multicellular eukaryotes. R2-encoded proteins can be leveraged to mediate transgene insertion at 28S rDNA loci in cultured human cells. This strategy, precise RNA-mediated insertion of transgenes (PRINT), relies on the codelivery of an mRNA encoding R2 protein and an RNA template encoding a transgene cassette of choice. Here, we demonstrate that the PRINT RNA template 5' module, which as a complementary DNA 3' end will generate the transgene 5' junction with rDNA, influences the efficiency and mechanism of gene insertion. Iterative design and testing identified optimal 5' modules consisting of a hepatitis delta virus-like ribozyme fold with high thermodynamic stability, suggesting that RNA template degradation from its 5' end may limit transgene insertion efficiency. We also demonstrate that transgene 5' junction formation can be either precise, formed by annealing the 3' end of first-strand complementary DNA with the upstream target site, or imprecise, by end-joining, but this difference in junction formation mechanism is not a major determinant of insertion efficiency. Sequence characterization of imprecise end-joining events indicates surprisingly minimal reliance on microhomology. Our findings expand the current understanding of the role of R2 retrotransposon transcript sequence and structure, and especially the 5' ribozyme fold, for retrotransposon mobility and RNA-templated gene synthesis in cells.

Chalcogenide perovskite BaZrS3 bulks for thermoelectric conversion with ultra-high carrier mobility and low thermal conductivity

Chalcogenide perovskites are expected to be promising thermoelectric materials, since they not only possess efficient carrier transport and defect tolerance, but also demonstrate unique advantages of high thermodynamic stability, eco-friendly and earth-abundant constituents. Especially, theoretical reports have predicted their “glass-like” thermal conductivities. However, experimental investigation on thermoelectric performances of chalcogenide perovskite BaZrS3 is extremely scarce due to the difficulty in preparing high-quality bulk samples, which originates from the brittle nature, high melting point, and the large difference in melting points between Ba/S and Zr. In this work, pure phase BaZrS3 bulks with high relative density reaching 100 % are realized by optimized sulfurization from low-cost BaZrO3 powders combined with fast spark plasma sintering. A maximum zT value of 0.37 at 623 K in BaZrS3 bulks is achieved, which is the record-high value among the reported sulfide, halide, and hybrid perovskite materials. A room-temperature electron mobility up to 385 cm2V−1s−1 is among the highest values for perovskites due to the high phase purity, dense morphology and corner-sharing ZrS6 octahedral three-dimensional network as effective carrier channels. Meanwhile, a measured low lattice thermal conductivity of 1.11 Wm−1K−1 at 623 K is attributed to the intense phonon scattering from the intrinsic distorted-perovskite structure and the lattice defects by sulfur deficiency. Moreover, the BaZrS3 bulks in this work are stable against moisture/air and high temperature test. This work provides new insights into the fundamental electrical and thermal properties of chalcogenide perovskites, and highlights their great potential in the practical thermoelectric applications.

Machine learning insights into prediction of H2 gravimetric capacity in Mg-based pure metal alloys

Hydrogen is emerging as a crucial clean energy carrier, but storage challenges remain. Magnesium has the highest hydrogen storage capacity among metals, yet its high thermodynamic stability, desorption temperature, and slow reaction rates hinder practical use. Identifying suitable metal alloys for magnesium remains challenging. This study employs ML-framework with 13 inputs to predict H2 storage and release capacity (2 outputs) in Mg-based alloys, with database comprises 792 storage and 279 release observations. Linear-models initially performed poorly, leading to the development of nonlinear models such as tree ensembles, kernel based methods, and neural networks. After hyperparameter tuning with 5-fold cross-validation, an ANN with Bayesian regularization achieved higher accuracy in predicting hydrogen gravimetric capacity (R2 = 0.86 for storage, R2 = 0.93 for release for test data). With this model, post-analysis revels key-factors influencing hydrogen uptake are particle size, Mg composition, and pressure, while temperature and time significantly affect hydrogen release. Finally, this study identifies operating ranges for these factors, providing insights for improving/accelerating Mg based hydrogen storage materials development.

Role of polyferric sulphate in hydration regulation of phosphogypsum-based excess-sulphate slag cement: A multiscale investigation

Current demand for waste recycling, phosphogypsum-based excess-sulphate slag cement (PESSC) as a sustainable cement prepared by solid wastes, urges enhancing its performance development based on microstructure optimisation. For the purpose of improving the performance and durability of PESSC used in normal or corrosive environments, it is deemed an efficient technique to produce iron-doped compounds with high thermodynamic stability. This paper presents a systematic study of the effect of iron modification on PESSC binders by introducing 0%–2% polyferric sulphate (PFS) from a multiscale viewpoint. XPS, 29Si and 27Al NMR, and TEM were used to characterise the nanostructure of solid particles firstly at Level I. Then, the chemical composition and phase assemblage of PESSC binders were revealed at Level II in terms of ICC, ICP, DTG-DSC, FTIR, BSE-EDS and XRD. Finally, setting time and strength development were determined at Level III. Results indicated that the soluble FeOH4− supplied by the hydrolysis of PFS promotes the generation of iron-doped ettringite with a greater length-to-diameter ratio and thermodynamic stability. Seeding effect of iron doping also promotes the production of spherical and retiform gels with a slight influence on the chemical components and polymerisation. Despite the fact that iron doping weakens the early strength of PESSC mortars, it promotes the persistent hydration rate by retarding precipitation and encapsulation of hydrates on the surface of the slag, showing excellent strength in the later stages. In view of microstructure evolution and performance development during each stage, PFS supplementation within 1.0% is considered a feasible modification of PESSC relying on the formation control of iron-doped hydrates.

Fluorometric study of molecular association of pectin and algin with ferulic and p-coumaric acids: Evaluation of association capacity of dietary fibers towards antioxidants

Antioxidants undergo molecular association with dietary fibers in plant foods, and the actual nutritional functions depend on the conditions of association. As an approach to quantitative interpretation of the association effects, the present study proposes a method to evaluate association capacity, based on fluorometric titration of ferulic and p-coumaric acids with pectin and algin. The titration curve is formulated on the model that active sites on a fiber chain consist of segments each capable of binding to a single antioxidant molecule. The average segment sizes NS determined from observed curves range from 5 to 12 monomer units, and the mean association constant KA from 5 × 104 to 18 × 104 M−1 per segment, depending on fiber–antioxidant combinations. These parameters suggest that, although individual monomer units have weak binding forces, each segment involves multiple binding sites so that accumulating forces lead to the high thermodynamic stability of the molecular associates; the association capacity is presented by the half association concentration of antioxidant CG1/2 = 2Cm/NS – 2/KA at a monomer-based fiber concentration Cm. The extended application of the method to selected fiber–nutrient combinations would help to describe the association at molecular levels and to design better nutritional agents.

Magnesium-Based Hydrogen Storage Alloys: Advances, Strategies, and Future Outlook for Clean Energy Applications.

Magnesium-based hydrogen storage alloys have attracted significant attention as promising materials for solid-state hydrogen storage due to their high hydrogen storage capacity, abundant reserves, low cost, and reversibility. However, the widespread application of these alloys is hindered by several challenges, including slow hydrogen absorption/desorption kinetics, high thermodynamic stability of magnesium hydride, and limited cycle life. This comprehensive review provides an in-depth overview of the recent advances in magnesium-based hydrogen storage alloys, covering their fundamental properties, synthesis methods, modification strategies, hydrogen storage performance, and potential applications. The review discusses the thermodynamic and kinetic properties of magnesium-based alloys, as well as the effects of alloying, nanostructuring, and surface modification on their hydrogen storage performance. The hydrogen absorption/desorption properties of different magnesium-based alloy systems are compared, and the influence of various modification strategies on these properties is examined. The review also explores the potential applications of magnesium-based hydrogen storage alloys, including mobile and stationary hydrogen storage, rechargeable batteries, and thermal energy storage. Finally, the current challenges and future research directions in this field are discussed, highlighting the need for fundamental understanding of hydrogen storage mechanisms, development of novel alloy compositions, optimization of modification strategies, integration of magnesium-based alloys into hydrogen storage systems, and collaboration between academia and industry.