The development of ruthenium-based oxide catalysts capable of activating the dual-site oxide pathway mechanism (OPM) is critical for achieving stable and efficient oxygen evolution reaction (OER) under acidic conditions. In this work, a series of RuO2 electrocatalysts are designed with progressively tuned Ru-O bond covalency through the incorporation of 4f-electron lanthanides (Ln-RuO2). This structural modulation unlocks the dual-site oxide path mechanism during OER and significantly enhances catalytic durability. Owing to the distinctive 4f-electron properties, the covalency of Ru-O bonds can be effectively regulated during operation. The moderated Ru-O covalency promotes the OPM, which helps maintain the continuous activity of Ru sites. Furthermore, in the optimized Gd-RuO2 catalyst, the reduced intensity ratio of It2g/Ieg lowers the Ru valence state, thereby stabilizing the OER process. As a result, the Gd-RuO2 catalyst exhibits an overpotential of only 196mV at 10mAcm-2 in 0.1M HClO4 and demonstrates stable operation for 300h at 1Acm-2 in a proton exchange membrane water electrolyzer. This study offers a new strategy for developing highly active and stable Ru-based OER electrocatalysts.

TiFe-based hydrogen storage alloys have garnered significant attention because of their cost-effectiveness, high hydrogen capacity, and favorable hydrogen absorption/desorption characteristics. However, practical application was limited by activation challenges and sensitivity to environmental poisoning. This study explores a highly effective engineering strategy to overcome these limitations by incorporating excess Ti with tunable Ce doping in TiFe-based alloys. Such engineered Ti1-xCexFe0.75Mn0.06Co0.06 (x = 0, 0.02, 0.04, 0.06) alloys, by virtue of doping Ce for excess Ti, can significantly improve activation at room temperature while maintaining high hydrogen storage capacity. Notably, the alloy with x = 0.04 achieves a peak hydrogen storage capacity of 1.94 wt% and an effective capacity of 1.85 wt%, highlighting the remarkably enhanced storage potential. We additionally verify Ce doping can effectively improve its cyclic durability for hydrogen storage, reducing capacity attenuation from 14.21% to 2.06%. The residual hydrogen storage capacity-a key factor for efficient desorption-decreased from 0.172 wt% to as low as 0.036 wt%, indicating enhanced desorption efficiency. Furthermore, this study reveals a gradual shift in the activation mechanism-from an initial reliance on excess Ti to a Ce-driven process-marking a transformative step in alloy design for reliable hydrogen storage applications. (sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic),(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)/(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic).(sic)(sic),(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic).(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(Ti)(sic)(sic)(sic)(sic)(sic)(sic)(Ce)(sic)(sic)(sic)(sic),(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic).(sic)(sic)(sic)(sic)(sic)(sic)Ti1-xCexFe0.75Mn0.06Co0.06 (x = 0, 0.02, 0.04, 0.06)(sic)(sic),(sic)(sic)Ce(sic)(sic)(sic)(sic)(sic)(sic)Ti,(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic),(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic).(sic)(sic)(sic)(sic)(sic)(sic),x = 0.04(sic)(sic)(sic)(sic)(sic)1.94 wt%(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)1.85 wt%(sic)(sic)(sic)(sic)(sic),(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic).(sic)(sic),(sic)(sic)(sic)(sic)Ce(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic),(sic)(sic)(sic)(sic)(sic)(sic)(sic)14.21%(sic)(sic)2.06%.(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic),(sic)0.172 wt%(sic)(sic)(sic)(sic)(sic)0.036 wt%,(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic).(sic)(sic)(sic)(sic)(sic)(sic)(sic),(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)Ti(sic)(sic)(sic)Ce(sic)(sic)(sic)(sic),(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic).

Biochar, a cost-effective and abundant carbon material exhibiting robust stability across acidic and alkaline environments, emerges as a viable sustainable alternative to metal-based catalysts. However, its inherent catalytic activity for the hydrogen evolution reaction (HER) remains limited by sluggish water dissociation and dehydrogenation kinetics. To address this limitation, boron (B) and nitrogen (N) atoms are selected as the Lewis acid/base sites for establishing FLPs on biochar surfaces. DFT-guided catalyst design is used to systematically evaluate the impact of B/N site spacing and coordination environments. Theoretical calculations revealed that configurations with pyridinic-N (Nsp2) and BC3 (Bsp3) in the para-position exhibit optimal HER performance. Guided by these results, the focus of experimental efforts is on synthesizing biochar enriched with pyridinic-N and BC3 species (B1N3C800). B1N3C800 delivers exceptional experimental HER performance, achieving low overpotentials of 82 mV (acidic) and 249 mV (alkaline) at 10 mA cm-2. This theory-driven FLP design strategy provides fundamental insights into the development of high-performance biochar-based electrocatalysts.

Efficient and low-cost hydrogen storage alloys are essential for advancing hydrogen energy applications. V-based BCC alloys possess high theoretical hydrogen storage capacity, yet their widespread application is hindered by the high cost of pure vanadium. In this study, a cost-effective Ti-Cr-(FeV80) alloy system was developed by partially substituting pure V with the FeV80 master alloy, while Mo was incorporated to optimize the microstructure due to the impurities from FeV80 and further enhanced hydrogen desorption performance. The Ti40Cr32(FeV80)28-Mo alloys exhibited improved plateau pressures and enhanced hydrogen storage properties compared with alloys prepared from pure V. Among them, the Ti40Cr32(FeV80)28- 9 wt% Mo alloy delivered an effective desorption capacity of 2.2 wt% at 348 K with a dehydrogenation activation energy as low as 42.88 kJ mol-1, following a diffusion-controlled mechanism. Moreover, the 9 wt% Mo alloy demonstrated excellent cyclic durability, maintaining superior capacity retention over 100 cycles. Microstructural analysis revealed that Mo addition effectively homogenizes the alloy by mitigating impurity-induced segregation, which suppresses the formation of Ti-rich phases. Density functional theory (DFT) calculations further revealed that Mo substitution decreases hydride stability (formation energy -0.0545 eV/atom vs. -0.0727 eV/atom for the Mo-free alloy), thereby weakening metal-hydrogen bonds and facilitating dehydrogenation. This integrated experimental and theoretical study demonstrates that Mo addition is a viable strategy for tuning the structure-property relationship of FeV80-based BCC alloys, providing valuable insights into the design of economical, durable, and highperformance hydrogen storage materials.

Developing durable non-precious metal catalysts for the oxygen reduction reaction (ORR) is essential to address the stability challenges of conventional Fe-N-C systems, which suffer from reactive oxygen species (ROS) corrosion caused by H2O2 by-product. Herein, we report an atomically dispersed Sm–Fe dual-atom catalyst (SmFe-N-C), synthesized by pyrolyzing a nitrogen-rich precursor templated with hierarchical SiO2. The catalyst features isolated Sm and Fe sites anchored on porous N-doped carbon, forming a bifunctional architecture: Fe sites act as the primary ORR centers, while Sm sites serve as radical scavengers to suppress Fenton-induced degradation. Spectroscopic and theoretical studies reveal that Sm sites inhibit ROS formation and diffusion while promoting their scavenging, thereby enhancing catalyst durability. Moreover, Sm incorporation induces asymmetric charge redistribution around Fe atoms, optimizing the adsorption behavior of oxygen intermediates and accelerating ORR kinetics. The SmFe-N-C catalyst delivers a half-wave potential of 0.899 V (vs. RHE) and a kinetic current density of 5.52 mA cm−2 at 0.9 V, outperforming Fe-N-C and Sm-N-C counterparts. It retains 98% of its current over 20 h and delivers a peak power density of 129.2 mW cm−2 in Zn–air batteries over 60 h cycling. This work demonstrates the promise of rare-earth dual-atom modulation for stable, high-performance ORR catalysis.

Nonstoichiometric Ti-Mn based hydrogen storage alloys exhibit high room-temperature hydrogen capacity and excellent cost-effectiveness. However, their high plateau slope and hysteresis hinder practical applications. In this work, annealing is applied to tailor the microstructure of (TiZr)1.2Mn1.2Cr0.6 alloy. XRD, SEM, geometric phase analysis, particle size analysis, and nanoindentation are used to investigate phase evolution, lattice distortion, microstrain, and pulverization behavior. Annealing eliminates Ti-rich segregation and promotes a single-phase C14 Laves structure. It also enhances lattice integrity and reduces initial microstrain. The alloy annealed at 1200 degrees C for 1 h exhibits optimal overall performance. At 25 degrees C and 6 MPa H2, it achieves hydrogen capacity of 2.12 wt%, low plateau slope of 0.33, and ultra-low hysteresis coefficient of 0.06. Quantitative analysis reveals strong exponential correlations between initial microstrain and plateau slope, and between residual microstrain and hysteresis. The reduced plateau slope is attributed to improved compositional homogeneity and decreased lattice distortion. The decreased hysteresis results from enhanced lattice integrity and increased brittleness, which facilitate microstress release during hydrogenation and suppress irreversible microstrain accumulation. These findings establish a quantitative structure-property relationship and guide annealing design of AB2-type hydrogen storage alloys.

ZrCo alloys are widely recognized as ideal hydrogen isotope storage candidates for the International Thermonuclear Experimental Reactor (ITER). However, their practical application is severely hindered by hydrogen desorption effects and surface poisoning caused by impurity gases. This study developed Zr1-xYxCo (x = 0-0.15) alloys through rare earth element Y microalloying and systematically investigated the relationship between structure and properties. Results demonstrated that the optimal Y substitution (x = 0.05) significantly enhanced initial hydrogen absorption kinetics, reducing the saturation time from 50,189 s to 2,445 s-a reduction of approximately 95%. Additionally, the Zr0.95Y0.05Co alloy exhibited excellent antidesorption performance, maintaining its hydrogen storage capacity after 13 h at 500 degrees C. In terms of impurity resistance, the optimized alloy achieved an 85.3% capacity retention rate after 50 cycles in H-2 + 1000 ppm of O-2 atmosphere, significantly outperforming the original ZrCo alloy (23.4%). XPS analysis revealed a "self-sacrifice" mechanism, where Y preferentially forms a dense Y2O3 protective layer. This layer effectively inhibits oxygen diffusion while preserving the metallic state of the active Zr and Co sites. These findings suggest that Zr0.95Y0.05Co is a potential material for robust hydrogen isotope storage and transport systems.

The sluggish water dissociation of the Volmer step hinders the alkaline hydrogen evolution reaction (HER), demanding catalysts that can synergistically facilitate O-H bond cleavage and hydrogen recombination. Here, we combine density functional theory (DFT) and experiments to rationally design the LaCoxNi1_xO3 perovskitebased catalytic system. Based on first-principles calculations, we innovatively reveal that the surface Co and Ni sites together with adjacent La sites form frustrated Lewis pairs (FLPs) that enable efficient water dissociation. In addition, the heterometallic Ni-O-Co bridge sites redistribute charge via the oxygen atom as an electron relay and balance H* adsorption and desorption. Subsequently, two-dimensional LaCoxNi1_xO3 nanosheets were synthesized via a puffing method, exposing abundant active sites and facilitating mass transport. The LaCo1/3Ni2/ 3O3 exhibits the best activity at high-current densities among LaCoxNi1_xO3 samples in both alkaline and alkaline seawater electrolytes, underscoring that the synergistic interplay between FLP and bridge sites achieves an optimized balance between water dissociation and hydrogen combination. This work highlights FLP and heterometallic bridge sites as cooperative factors for designing efficient perovskite HER catalysts.

The use of industrial-grade FeV80 master alloy in the synthesis of solid hydrogen storage alloys, rather than pure V, offers substantial economic advantages. However, FeV80 master alloy contains about 5 wt% of Al, Si, O and other impurities, which adversely affect the hydrogen storage performance. In this work, the effective dehydrogenation capacity of Ti31Cr35(FeV80-Ce)34 alloy prepared by Ce pre-refining FeV80 master alloy process reaches 2.42 wt%. By comparing the phase distribution and composition before and after pre-refining, Ce pre-refining significantly reduces the presence of Al and O, inhibits the formation of Ti-rich phase and the generation of SiO2 in Ti31Cr35(FeV80-Ce)34 alloys. By X-ray photoelectron spectroscopy (XPS) analysis, the metal content of the matrix element increases and the binding energy decreases after Ce pre-refining. The slope factor of pressure-composition-temperature (PCT) curve decreases from 0.60 to 0.48 after Ce pre-refining, which improves the dehydrogenation performance. The dehydrogenation activation energy and enthalpy change of the Ti31Cr35(FeV80-Ce)34 alloy before and after pre-refining are also calculated using kinetics and PCT curves. Furthermore, the Ti31Cr35(FeV80-Ce)34 alloy exhibits a capacity retention of 81% after 200 cycles, surpassing reported values for FeV80-based hydrogen storage alloys. It provides a new idea for developing low-cost and high-capacity FeV80-base hydrogen storage alloys.

Enhancing the thermodynamic reversibility and cycling stability of rare-earth superlattice hydrogen storage alloys remains a major challenge for solid-state hydrogen storage applications. Here, a series of Y0.8R0.05Mg0.15Ni3 alloys (R = Y, La, Sm, Ce) were designed and prepared to investigate the effect of A-site rareearth substitution on subunit coordination and hydrogen storage behavior. All alloys exhibited multiphase structures comprising YNi3, Y2Ni7, and YMgNi4. Rietveld refinement revealed that partial substitution of Y by La, Sm, and Ce increased the mass fraction of the high-capacity YNi3 phase and modulated the lattice parameters and subunit volumes. The Ce-substituted alloy displayed the highest desorption plateau pressure (0.571 MPa) and effective hydrogen capacity (1.587 wt%), which was attributed to enhanced lattice contraction and the multivalent nature of Ce. La substitution minimized the subunit volume mismatch, resulting in excellent structural stability with a 97.58% capacity retention after 50 cycles. These results demonstrate that A-site substitution enables simultaneous tuning of lattice parameters, subunit volumes, and microstrain. This study proposes a rareearth engineering strategy to optimize the structure-thermodynamic relationship in Y-Mg-Ni superlattice alloys, offering guidance for the design of high-capacity, cycle-stable hydrogen storage materials.

Vanadium (V)-based hydrogen storage alloys have emerged as highly promising solid-state hydrogen storage materials due to their high hydrogen storage capacities. However, their practical application is limited by the high cost of V metal. This study is based on a low-V hydrogen storage alloy system. By precisely controlling the V content within the range of 10-20 at%, a directional phase evolution is successfully achieved: With V addition, the alloys exhibit a phase transition process from hexagonal close-packed (HCP) to face-centered cubic (FCC) + body-centered cubic (BCC), and ultimately to a single BCC phase, which is also aligned with a DFT results calculated for phase stability. When the V content reaches the critical threshold of 20 at% (V20(TiCr)76Fe4), a complete transformation into a single BCC phase is observed. The resulting alloy exhibits excellent performance, achieving a hydrogen absorption capacity of 3.84 wt% and a reversible desorption capacity of 2.74 wt% at 298 K, with a capacity retention rate of 80.3% after 100 cycles. Microstructural characterization confirms that the BCC structure remains stable without precipitation of secondary phases after cycling. However, the accumulation of dislocations and lattice defects is identified as the primary mechanism responsible for the capacity degradation. These findings provide valuable insights for the design of high-performance, low-V hydrogen storage alloys and offer a strategic reference for phase regulation in broader material systems, including ABA and AB-type alloys.

The ZrCo alloy stands out as one of the most promising candidates for hydrogen isotope storage materials in nuclear fusion, owing to its extremely low equilibrium hydrogen pressure (10(-3) Pa, 20 degrees C). However, ZrCo experiences severe disproportionation reactions during dehydrogenation/hydrogenation processes, which lead to significant performance degradation. To address this, we have introduced V and Ti into the ZrCo alloy, resulting in the Zr0.8VxTi0.2-xCo (x = 0-0.15) series. Our research indicates that the addition of V and Ti reduces the lattice parameters, thereby increasing the platform pressure for hydrogen desorption and decreasing the enthalpy and entropy of the desorption reaction. This modification allows for a lower desorption temperature and enhances the alloy's resistance to hydrogen-induced degradation. Remarkably, the hydrogen storage capacity of the Zr0.8VxTi0.2-xCo(x = 0-0.15) alloys remains stable after 19 h of desorption. Furthermore, the Zr0.8V0.05Ti0.15Co alloy demonstrates exceptional cycling stability, retaining over 99 % of its hydrogen storage capacity after 50 cycles. First-principles calculations have clarified the adsorption energies of hydrogen at different binding sites, revealing the following order of stability: Eb(Ti-V) < Eb(Zr-Ti) < Eb(V-Zr) < Eb(Zr-Zr). The hydrogen absorption and desorption kinetics of the Zr0.8VxTi0.2-xCo alloys follow the trend: Zr0.8V0.15Ti0.05Co > Zr0.8V0.1Ti0.1Co > Zr0.8V0.05Ti0.15Co > ZrCo, indicating optimized performance with the introduction of V and Ti. This study not only provides a viable solution to the disproportionation issue in ZrCo alloys but also offers valuable insights into the design of high-performance hydrogen isotope storage materials for nuclear fusion applications.

BCC-type alloys have attracted considerable interest for their high volumetric hydrogen storage capacity and safety, despite challenges such as the high cost of V and poor cycling stability limiting their practical application. Herein, we report a low-V BCC-type hydrogen storage alloy with enhanced performance through co-introduction of Mo and Y. The optimized Ti40Cr50(FeV80)4Mo6Y0.5 alloy achieves an effective dehydriding capacity of 2.45 wt % above 0.1 MPa and maintains an 87.1 % capacity retention rate after 1000 cycles. This improvement is attributed to the optimized alloy parameters (delta, VEC, Delta Hmix, and Omega) within suitable ranges, suppression of Ti-rich phase formation and lattice pre-expansion induced by Y doping, which enhances both hydriding (3.58 wt%) and effective dehydriding capacities (2.45 wt%) compared to baseline values of 3.25 wt% and 2.07 wt%. Furthermore, the capacity retention rate increases from 81.6 % to 93.2 % after 300 cycles. Theoretical calculations reveal that Y at the A-site and Mo at the B-site enhance hydrogen affinity by reducing adsorption energies, with the synergistic effect of B-site elements being equally pivotal in improving hydrogen storage capacity as their Asite counterparts. These findings address the limitations of existing BCC-type alloys and provide a blueprint for developing long term hydrogen storage materials, advancing this field towards more practical and sustainable energy storage solutions.

Pt/C catalysts are widely used for the oxygen reduction reaction (ORR) in proton exchange membrane fuel cells (PEMFCs) but suffer from limited stability. Herein, we demonstrate that the introduction of Fe-N-C layers onto the surface of Pt/C catalysts can significantly bolster both the ORR stability and activity of Pt/C in the harsh working environment of PEMFCs. Whilst Fe-N-C catalysts typically exhibit poor ORR activity and durability in acidic media, the obtained PtFe/C@Fe-N-C catalyst exhibits a very high peak power density of 2.03 W cm(-2) and an excellent mass activity (MA) of 0.75 A mg(Pt)(-1) in a H-2-O-2 fuel cell, with only 2.7% decay after 30000 cycles, far superior to the Pt/C (0.176 A mg(Pt)(-1) and 54.0% decay) and the U.S. Department of Energy 2025 targets. Experimental and density functional theory investigations unequivocally confirm that the Pt coated with optimized Fe-N-C layer contributes to a more delocalized electronic structure and stronger bonding between Pt and FeNx via strong hybridization of 5d-3d/2p orbitals, resulting in the excellent activity and stability of the PtFe/C@Fe-N-C catalyst. Published by Elsevier B.V. All rights reserved.

AB2 type alloys are widely regarded as promising solid-state hydrogen storage materials due to their rapid kinetics and low cost, yet their limited reversible capacity severely restricts deployment in low-temperature and high-altitude scenarios. In this study, we propose a trace V3Al substitution strategy to enable efficient low-temperature hydrogen absorption in AB2 type alloys. A Ti0.98Zr0.05Cr1.25Mn0.5Fe0.25 hydrogen storage alloy capable of operating at 233 K was prepared. Introducing a small amount of V3Al to partially replace Cr in Ti0.98Zr0.05Cr1.15Mn0.5Fe0.25 (V0.75Al0.25)0.1 markedly improved compositional uniformity and increased the unit-cell volume, which enhanced alloy-hydrogen binding and eliminated the need for high-temperature activation. As a result, the alloy achieved a high hydrogen storage capacity of 1.84 wt% at 233 K, accompanied by improved structural robustness. In addition, cycling-induced lattice distortion was significantly suppressed, leading to zero detectable capacity decay over 50 cycles. These findings establish an effective compositional design route for high-performance AB2-type hydrogen storage alloys and accelerate their application in harsh environments.

Developing efficient and durable alkaline hydrogen evolution reaction (HER) catalysts is essential for sustainable hydrogen production via anion-exchange membrane water electrolysis (AEMWE) yet remains challenging. Herein, we report a single-atom alloy catalyst comprising atomically dispersed Os on the NiCu alloy array support (Os SA/NiCu), where the unique coordination environment engenders strong electronic interactions that synergistically enhance catalytic activity. The optimized catalyst achieves an overpotential of only 14 mV at 10 mA cm(-2) and operates stably for over 2000 h at 200 mA cm(-2). Combined in situ spectroscopy and theoretical calculations reveal that the Os incorporation facilitates water dissociation on adjacent Ni sites, optimizes hydrogen binding energetics, and reconstructs the local interfacial water structure, thereby accelerating alkaline HER kinetics. When employed as the cathode in an AEMWE device, Os SA/NiCu delivers a cell voltage of 1.76 V at an industrial-relevant current density of 1 A cm(-2) at 80 degrees C, with exceptional stability exceeding 500 h. This work establishes single-atom alloy engineering as an effective strategy to enhance noble metal utilization and intrinsic activity toward durable AEMWE systems.

Motivated by the substitution of high-purity metals with industrial-grade FeV80 and the inevitable introduction of impurities during practical processing, this study systematically investigates their effects on Ti33Cr33V28Fe6 alloys. The addition of Si, Al, and their oxides (SiO2 and Al2O3) significantly influences the microstructure and hydrogen storage properties. The hydrogen storage capacity of the Ti33Cr33V28Fe6 alloy at 25 degrees C is 3.63 wt%, Si addition induces C14 Laves phase formation and reduces the capacity to 2.73 wt% at 2 wt%. In contrast, Al maintains a single BCC structure and shows a relatively minor effect, with capacity decreasing to 3.15 wt% at 2 wt%. Oxide additions cause more severe degradation due to oxide phases formation and Ti depletion, even 0.5 wt % oxides lead to a noticeable capacity loss, while 2 wt% SiO2 and Al2O3 reduce the capacity to 2.67 wt% and 1.93 wt%, respectively. These results indicate that oxide additions cause more pronounced deterioration of hydrogen-storage properties than the corresponding elemental additions, and strict control of oxide contamination is essential to maintain hydrogen storage performance in industrial production.

The safe and stable hydrogen storage is a key challenge in the development of hydrogen energy. AB5-type solid hydrogen storage is considered as a promising method due to its excellent reversible absorption/desorption performance and cycling stability at room temperature. However, AB5-type hydrogen storage alloys are susceptible to poisoning by highly toxic industrial gases, such as CO. In practical applications, impurity poisoning significantly reduces hydrogen absorption/desorption ability. Previously, it was believed that doping Al element could significantly reduce the strength of CO absorption to achieve CO-resistant performance. Actually, the first-principles calculations in this study reveal that Al doping does not significantly reduce CO absorption strength (-2.28 eV compared to -2.08 eV for LaNi5). Instead, Al-doped LaNi5 acts as a catalyst to promote the methanation reaction of CO at a high temperature of 125 degrees C. The conversion pathway is CO -> HCO -> CH -> CH2 -> CH3 -> CH4, converting the highly toxic CO into the weakly toxic CH4 and H2O, with a capacity retention rate of 92% after 10 cycles. Furthermore, Al doping contributes to lowering the absorption plateau, thereby enhancing the alloy's competitiveness between H2 and CO absorption (0.40 MPa compared to 1.63 MPa for LaNi5). Thus, the exceptional CO tolerance of Al-doped AB5 alloys is underpinned by the synergistic effect of CO methanation at elevated temperatures and reduced hydrogen platform pressure, providing a key mechanism for designing next-generation hydrogen storage materials that are resistant to industrial impurities.