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At least 19 records

From Powder to Power: Tailored Pre-Milling Strategy that Optimizes Microstructure for Efficient Hydrogen Evolution

The hydrogen evolution reaction (HER) plays a critical role in enabling large-scale electrolytic hydrogen production and advancing future technologies and fuel production. Among non-precious metals, NiMo-based catalysts are particularly attractive due to their capability to promote both water dissociation and hydrogen adsorption in alkaline media. However, conventional NiMo catalysts often suffer from incomplete alloying, particle aggregation, weak metal–support interactions, and surface oxidation, which significantly limit active site utilization, electronic conductivity, and long-term stability. Herein, we report a scalable, solid-state, two-step ball milling strategy for constructing an efficient NiMo/C catalyst for the HER. Pre-milling the metal precursors prior to carbon incorporation promotes efficient solid-state activation, leading to the formation of uniformly alloyed, ultrafine, and defect-rich Ni–Mo nanoparticles with robust metal–carbon interfacial anchoring. Benefiting from this integrated structural design, the optimized NiMo/C catalyst exhibits low overpotentials and Tafel slopes, reduced charge-transfer resistance, and excellent durability under alkaline conditions. Comprehensive structural and surface analysis reveal that the enhanced HER performance can be attributed to the synergistic interplay of homogeneous Ni–Mo alloying, uniform nanoparticle dispersion on a defect-rich carbon scaffold, enhanced accessibility of catalytically active sites, and optimized electronic coupling that stabilizes the catalyst surface. This work highlights the two-step solid-state ball milling strategy as a simple, robust, and scalable route for the preparation of effective and durable non-precious metal HER electrocatalysts, offering practical insights toward large-scale and inexpensive hydrogen production.

Yang, Xiaoxuan [Oak Ridge National Laboratory (ORN

Amorphous electrocatalysts for oxygen and hydrogen evolution reactions: Advances in hydrogen production

The electrochemical splitting of water into oxygen and hydrogen is fundamental for renewable energy storage and conversion. The development of cost-effective and highly efficient electrocatalysts remains essential for industrial-scale implementation of this technology. Recent advances have highlighted the superior activity, stability and structural adaptability of amorphous electrocatalysts compared to their crystalline counterparts. This review critically examines synthesis strategies, characterisation techniques, and the electrochemical performance of amorphous materials for both oxygen evolution (OER) and hydrogen evolution (HER) reactions. Key factors influencing catalytic efficiency, including electronic structure and surface chemistry, are discussed in detail and contextualised with established literature. The review also highlights the critical role of enthalpic contributions in governing reaction energetics and catalyst performance, which aids in understanding and optimising electrocatalytic efficiency. Notably, ongoing research continues to reveal that amorphous catalysts consistently deliver improved performance in water-splitting applications, highlighting their growing relevance in electrocatalysis. The rationale for employing amorphous catalysts in water splitting is articulated, emphasising their unique advantages. By integrating recent findings and outlining future research directions, this review underscores the pivotal role of amorphous materials in advancing sustainable hydrogen production and identifies promising avenues for catalyst innovation.

Amorphous catalysts

Synergistic ruthenium single-atom and nanoparticles in nickel as cooperative catalysts for the alkaline hydrogen evolution reaction

Efficient hydrogen evolution reaction (HER) catalysts that reduce the use of noble metals and can be synthesized on a large scale are essential for advancing anion exchange membrane water electrolyzers (AEMWEs) toward commercialization. Herein, we present a composite catalyst in which Ru nanoparticles coexist with Ru single-atom alloys (SAAs) dispersed within Ni nanoparticles (Ru-SAA/Ni), creating a highly active HER electrocatalyst. Using a one-pot and scalable synthesis method, we can tune the material composition from SAA, i.e. materials containing atomically dispersed Ru atoms (with ≤0.4 at% Ru) to composite structures in which SAAs coexist with Ru NPs. Comprehensive characterization using XPS, XAS, and TEM confirms Ru-SAA formation at a low Ru content and composite structures at higher contents. Electrochemical evaluations conducted in a three-electrode setup reveal that Ru-SAA/Ni composites achieve HER performance on par with that of Pt/C. Computational insights suggest that water dissociation is significantly faster at the Ru/Ni interface compared with that on extended surfaces. These active sites are thermodynamically as active as basal planes, preventing the excessive accumulation of reaction intermediates (H*, OH*). All these results highlight the synergistic interaction between Ru SAAs and Ru nanoparticles and their potential for large-scale applications with minimal use of precious metals. Finally, the materials are processed and tested in AEMWEs, achieving 1.85 V at 0.5 A cm −2 with a total noble metal loading of only 0.1 mg cm −2 .

Khalil, Gaëlle [Université de Paris (France)]

Synthesis and Characterization of [Ni(H 2 O)(7-P Ph 2 N ArSO3 ) 2 ](NaBF 4 ) for Light-Driven Quantum Dot-Catalyst Hydrogen Evolution

Light-driven hydrogen generation from water is a route to carbon-neutral fuels. However, the integrated light absorbers and catalysts must be compatible and functional under the same conditions. A sulfate-functionalized complex, [Ni(H 2 O)(7-P Ph 2 N ArSO3 ) 2 ](NaBF 4 ), where P Ph 2 N ArSO3 = 4-(3,6-diphenyl-1,3,6-azadiphosphepan-1-yl)benzenesulfonate), was synthesized and characterized. A solid-state structure from single-crystal X-ray crystallography is also reported. The electrocatalytic activity for hydrogen evolution of this complex in 7:3 H 2 O:CH 3 CN was characterized by cyclic voltammetry and controlled potential electrolysis, with a maximum observed rate of 83 s –1 . Density functional theory was used to characterize the favorable binding of the sulfate functionalities to cadmium sulfide quantum dots. Experimental assembly of these catalysts onto cadmium sulfide quantum dots was successful. In conclusion, both fast electron transfer and light-driven pH-dependent hydrogen evolution were observed.

36 MATERIALS SCIENCE

In Situ EXAFS Study of Mo–P Bond Dynamics in Molybdenum Phosphide during CO 2 Reduction and Hydrogen Evolution

Transition Metal Phosphides (TMPs) are widely studied as catalysts in reactions like hydrogen evolution, oxygen reduction, and hydrodesulfurization. TMPs have demonstrated remarkable efficiency in accelerating reactions by providing active sites for adsorption and facilitating the transformation of reaction intermediates, a feature that has increased the interest of TMPs in the electrochemical carbon dioxide reduction reaction (eCO 2 RR). Despite their growing use, the potential-dependent structural behavior of TMPs under operating electrochemical conditions remains insufficiently understood. This work investigates the dynamics of the Mo−P bond during eCO 2 RR and hydrogen evolution reaction (HER) using in situ extended X-ray absorption spectroscopy (EXAFS) studies at the Mo−K edge. Structural characterization of the synthesized MoP nanoparticles was performed by powder X-ray diffraction (XRD) and transmission electron microscopy (TEM). Results of the overall electrochemical activity of MoP are presented through linear sweep voltammetry (LSV) experiments in the potential range of 0 to −1.5 V versus Ag/AgCl and chronoamperometry (CA). Liquid products were analyzed by 1 H NMR spectroscopy. The synthesized catalyst showed increasing activity with the highest Faradaic efficiency of 11.75% for C 2+ products at −1.3 V vs Ag/AgCl. In situ EXAFS revealed a change in the average Mo−P bond distance during eCO 2 RR, whereas no such change was observed during the hydrogen evolution reaction (HER). This finding suggests that phosphorus, particularly through modulation of the Mo−P bond length, plays an important role in the eCO 2 RR and demonstrates how in situ EXAFS can track local structural perturbations in MoP catalysts during electrochemical operation, providing complementary structural insight that correlates with electrochemical behavior.

Catalysts

P‐Doping Modulated RuIr Nanoparticles Anchored on Co/N/C Catalysts with Improved Alkaline Hydrogen Evolution Activity and Stability

Achieving efficient and stable hydrogen evolution reactions in alkaline conditions is crucial for hydrogen production. In this study, a RuIr/Co (SA) NC-P catalyst featuring RuIr alloys alongside P-doping and CoNx sites is developed. RuIr alloying optimizes the electronic structure between Ru and Ir, promoting electron transfer from Ru to Ir. P-doping further modulates the electronic properties of RuIr alloys, optimizing hydrogen binding energy and weakening Ru─OH binding energy, facilitating rapid H 2 generation and OH ad transfer. Meanwhile, CoNx promotes water dissociation, providing a fast proton delivery path for RuIr alloys. The catalyst exhibits enhanced HER activity with a low overpotential of 20 mV at 10 mA cm −2 , a Tafel slope of 20.4 mV dec −1 , and a turnover frequency of 19.5 H 2 s −1 at 150 mV overpotential. Moreover, catalyst stability is improved 8 times by mitigating RuIr alloy dissolution/agglomeration via P-doping. In conclusion, this work introduces a promising approach for developing efficient and stable HER electrocatalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH

Rapid synthesis of phase-engineered tungsten carbide electrocatalysts via flash joule heating for high-current-density hydrogen evolution

Fabricating durable and high-performance electrocatalysts operating at high current densities for industrial acidic hydrogen evolution remains a daunting challenge. Tailoring the phase composition of electrocatalysts is a promising strategy to harness synergistic effects and improve charge transfer, thereby optimizing their performance. Here, this work presents a fast, green method based on flash joule heating (FJH) to synthesize phase-engineered tungsten carbide electrocatalysts for the acidic hydrogen evolution reaction (HER) at high current densities. Tungsten carbide electrodes with varying FJH treatment durations (3, 10, 30, and 60 s) are fabricated to fine-tune the mixture of tungsten monocarbide (WC) and tungsten semicarbide (W 2 C) phases. Results show that samples with a 30-s treatment (TC-3) exhibit an optimal balance between these phases, leading to a low overpotential of 180.97 and 387 mV at current densities of 10 mA/cm 2 and 4 A/cm 2 , respectively. TC-3 exhibits significantly lower charge transfer resistance compared to the other electrocatalysts, which can be attributed to its optimal phase ratio. Notably, the TC-3 electrocatalyst remains stable for over 9 days at 4 A/cm 2 due to their controlled phases and excellent corrosion-resistant properties. This work highlights a new method to fabricate cost-effective, high-performance tungsten carbide electrocatalysts with well-controlled phase compositions.

Acidic hydrogen evolution reaction

Co 2 P-Pt Heterostructure Interfaces for Electrocatalytic Hydrogen Evolution

Pt-based electrocatalysts are effective for the hydrogen evolution reaction (HER); however, their limited ability to facilitate water dissociation and suboptimal hydrogen binding energy (H BE ) in alkaline electrolytes result in slow reaction kinetics, which hinders their cost-efficiency and practical applications. This study reports the synthesis of Co 2 P-Pt heterostructure nanorods using a seed-mediated growth method, producing a high density of Co 2 P-Pt interfacial sites. Density functional theory (DFT) calculations indicate that electronic interactions at these interfaces optimize H BE on Pt, while the interfacial sites promote water dissociation. The Co 2 P-Pt nanorods demonstrate an overpotential of 14 mV at 10 mA cm −2 for the HER, highlighting the potential of precisely engineered metal-metal phosphide interfaces for enhancing electrocatalytic efficiency.

36 MATERIALS SCIENCE

Modulating Iron Crystals with Lattice Chalcophile‐Siderophile Elements for Selective Dechlorinations Over Hydrogen Evolution

Selective dechlorination of organic chlorides over hydrogen evolution reaction (HER) remains a challenge because of their coincidence. Nanoscale zerovalent iron (nFe 0 ) draws a promising picture of in situ groundwater dechlorination, but its indiscriminate reactivity limits the application. Here, nFe 0 crystals are designed with electron shuttles and improved hydrophobic nature based on elemental chalcophile-siderophile characteristics, where chalcophile-siderophile S served as a bridge to allow impregnating nFe 0 crystals with weakly siderophile and strongly chalcophile Cu. Even impregnations of lattice chalcophile-siderophile elements into the nFe 0 crystals are evidenced at both intraparticle and individual-particle levels. The modulated Fe microenvironment and physicochemical properties broke the reactivity-selectivity-longevity-stability trade-off. Compared to nFe 0 , superhydrophobic Cu─S─nFe 0 with lattice expansion promoted dechlorination by 20-fold but inhibited HER by 150-fold, utilizing ≈80–100% electrons from the Fe 0 reservoir. This work demonstrates the concept of engineering nFe 0 lattice with tunable structure-property relationships, mimicking reductive dehalogenases by selectively interacting with halocarbon functional groups for efficient dehalogenation and sustainable groundwater remediation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH

How the Arrangement of Platinum Atoms on Ruthenium Nanoparticles Improves Hydrogen Evolution Activity

The platinum‐ruthenium (PtRu) system is highly active for hydrogen evolution reaction (HER) in alkaline media with both Pt and Ru playing active roles in the water dissociation step that generates adsorbed hydrogen atoms. Precise control of the arrangement of Pt atoms on Ru nanoparticles can maximize the Pt‐Ru sites for water dissociation and Pt‐Pt sites for hydrogen production and can considerably improve HER catalytic performance. By directing the growth and distribution of Pt on Ru hourglass nanoparticles, the arrangement of Pt on Ru is controlled into forming Pt islands, small Pt clusters, and strings of a few Pt atoms. Calculations show that the unique atomic string arrangements of Pt on Ru is the thermodynamically favorable configuration. Additionally, these strings have a favorable combination of Pt‐Ru and Pt‐Pt sites, making the Pt‐string on Ru the most active catalyst with a more than fivefold increase in turnover frequency for alkaline HER compared to the Pt‐island on Ru catalyst. The results show how controlling the Pt atomic arrangement on Ru nanoparticle surfaces for the tuning of Pt‐Pt and Pt‐Ru neighboring sites can direct toward a more efficient HER mechanism and thereby significantly enhancing HER performance.

36 MATERIALS SCIENCE

Nb 2 O 5 Protection Layers for Hydrogen Evolution by p-InP Photocathodes in Acidic Electrolytes

Coatings of HfO 2 , Ta 2 O 5 , TiO 2 , and Nb 2 O 5 were evaluated as protection layers for p-InP photocathodes in aqueous acidic electrolytes. Each candidate protection layer was characterized based on interfacial conduction of photogenerated electrons, the thermodynamic and kinetic stability of the overlayer over the relevant potential and pH range for cathodic fuel-forming half-reactions, and inhibition of the primary anodic and/or chemical dissolution processes that limit electrode stability. The conduction of photogenerated electrons and inhibition of anodic oxidation was evaluated using V 3+ / 2+ in 5.0 M HCl(aq) as a one-electron redox couple with a potential close to that of hydrogen evolution in acidic media. Failure modes due to cathodic plating of metal, as well as anodic dissolution and chemical dissolution processes, were evaluated for photocathodes made from etched p-InP, platinized p-InP, and p-InP photoelectrodes that had been coated with the various oxide films and then platinized for use in photoelectrochemical hydrogen evolution in acidic aqueous electrolytes. Nb 2 O 5 best met all of the criteria, contrasting with TiO 2 , which is thermodynamically and kinetically unstable in acid over the potential range relevant for the hydrogen evolution and/or CO 2 reduction electrochemical half-reactions. Furthermore, these protocols should be useful for other materials and semiconductors to determine the effectiveness of protection layers for photocathodes.

Electrodes

Trace levels of PtRu on NiMo foam electrodes towards hydrogen evolution reaction

Electrochemical water splitting plays a critical role in high purity hydrogen production. To lower capital cost and energy consumption, efficient catalysts are required to boost the hydrogen evolution reaction (HER), especially in alkaline media. Although PtRu alloy materials are still considered the state-of-the-art catalyst for the HER under alkaline media, large-scale application is hindered by its scarcity and high cost. NiMo alloy catalysts can be potential Pt-free alternatives to drive the sluggish kinetics of the HER under alkaline media, but their HER activity is still not ideal due to the limitation of Volmer step. Herein, we investigated the impact of trace levels of PtRu catalysts on NiMo electrodes towards the HER by incorporating advantages of both PtRu and NiMo catalysts to minimize cost and maintain a promising HER activity. Trace levels of PtRu catalysts from 0.0173 to 0.2648 mg cm −2 were loaded on commercial NiMo foam electrodes by a facile electrodeposition technique utilizing ppm concentration levels of PtRu in electrolyte. The results show that 0.0173 mg cm −2 PtRu loading on NiMo electrode can significantly enhance HER activity compared to the pristine NiMo foam electrode (Tafel slopes drop from ∼170 to ∼60 mV dec −1 ) due to the remarkable decline of energy barriers towards water dissociation and hydrogen adsorption. Meanwhile, the rate determining step (RDS) switches from the Volmer step to the Heyrovsky step when the PtRu loading increases to 0.0675 mg cm −2 . Promising catalytic stability is observed at 100 mA cm −2 over the course of 50 h with a PtRu loading of 0.1198 mg cm −2 . In conclusion, this work demonstrates a potential strategy to decrease the cost and simultaneously maintain superior HER performance by integrating trace levels of PtRu catalyst with NiMo foam electrodes.

Electrochemical water splitting

Design and Synthesis of PtPdNiCoMn High‐Entropy Alloy Electrocatalyst for Enhanced Alkaline Hydrogen Evolution Reaction: A Theoretically Supported Predictive Design Approach

Electrocatalytic hydrogen generation requires a multifunctional electrocatalyst with abundant active sites to drive multielectron transfer reactions. High entropy alloys (HEA) are five or more-elements with high configurational entropy are considered unique materials for next-generation electrocatalysts. Here, in this work, based on new screening guidelines for catalyst selections that combine density-functional theory calculated Gibbs formation-enthalpy with bond length and electronegativity variance, a novel HEA electrocatalyst consisting of five elements, namely, Pt, Pd, Ni, Co, and Mn has been designed. By simple room temperature electrodeposition, the designed catalyst is prepared and its hydrogen evolution reaction (HER) is explored and validated through experimental and theoretical approaches. The HEA demonstrated a superior HER activity with an overpotential of 22.6 mV at -10 mA cm -2 which outperforms Pt/C commercial catalyst. No evident degradation of the material is detected even after 100 hours of continuous operation under high current density. Moreover, the HEA has shown exceptional performance in harsh electrolyte conditions such as in simulated seawater and actual seawater. Remarkably, the density-functional theory calculated Gibbs formation-enthalpy is small (≈0 eV) compared to Pt/C placing the new HEA near the apex of Trasatti's model of Volcano plot, which is also suggestive of superior HER activity.

36 MATERIALS SCIENCE

Xerogel-Derived Ni Electrocatalysts for the Hydrogen Evolution Reaction in Alkaline Media

Anion exchange membrane water electrolyzers (AEMWEs) represent a promising technology for hydrogen production. The big advantage of the technology is that it allows for the use of platinum group metal-free (PGM-free) electrocatalysts at both electrodes, including catalysts for the hydrogen evolution reaction (HER) at the cathode. In addition to fulfilling the cost requirement, PGM-free HER catalysts need to meet the activity and durability targets of the AEMWEs. Here, in this work, we developed several carbon-supported, xerogel-derived nickel (Ni) HER electrocatalysts and evaluated the effect of various synthesis conditions, such as the type of carbon support, Ni-to-carbon ratio, and heat-treatment temperature and time, on their performance. Scanning transmission electron microscopy combined with energy-dispersive X-ray spectroscopy (STEM-EDS), X-ray diffraction spectroscopy (XRD), and X-ray photoelectron spectroscopy (XPS) revealed the formation of Ni nanoparticles with an oxygen-rich layer on the outside. Durability of the best-performing catalyst was assessed via a constant-current hold at 10 mA cm –2 over 100 h. This catalyst was found to be more active and durable than the reference PGM-free material, a commercial Ni catalyst supported on a Vulcan XC-72. The catalyst was also tested in the cathode of a fully PGM-free AEMWE, allowing to reach 1.90 V (1.84 V HFR-free) at 1 A cm –2 at 80 °C.

08 HYDROGEN

Investigating the Effects of Copper Impurity Deposition on the Structure and Electrochemical Behavior of Hydrogen Evolution Electrocatalyst Materials

Electrolysis of impure water (such as seawater) has recently garnered research interest as it may enable hydrogen production at reduced costs. However, the tendency of impurity ions and other species to degrade electrocatalysts and membranes within an electrolyzer is a serious challenge. Here, we investigate the effects of copper impurities of varying concentrations on the hydrogen evolution reaction (HER) using platinum electrocatalysts. A decrease of current density is observed with an increasing copper concentration. By comparing the effect of ionic impurities on current density at different concentrations, we gain insight into how impurities can interfere with the HER at different potentials. Surface characterization of the electrodes reveals differences in the morphology and extent of copper deposition on HER-active platinum vs inactive gold electrodes. This enables an improved understanding of how copper nucleates and grows on the two types of electrodes under different electrochemical conditions while also confirming deposition in low-concentration cases, as present in seawater. The results indicate that copper electrodeposition competes with the HER, and the nature of copper electrodeposition varies depending on the electrocatalytic activity of the electrode. This study provides insight toward catalyst design that can withstand the effects of impurity-induced degradation over extended use.

08 HYDROGEN

Highly Active Hydrogen Evolution Reaction (HER) Catalysts Formed by Energetic Pt n Cluster Deposition: Deposition Dynamics and the HER Mechanism

Mass-selected Pt n + (n ≤ 7) were deposited at variable energies on highly oriented pyrolytic graphite (HOPG), creating highly active hydrogen evolution reaction (HER) electrocatalysts. HER mass activities were ~2 to >10 times higher than those for the surface atoms in bulk Pt and for Pt n deposited on several other supports. Thus, high activity reflects the Pt-C structures formed by energetic Pt n -HOPG impacts, in addition to high Pt surface availability. The Pt n /HOPG electrodes were probed by X-ray photoelectron spectroscopy, low energy ion scattering, and electron microscopy. Born-Oppenheimer molecular dynamics (BOMD) was used to simulate Pt n - HOPG impacts, revealing the types of structures formed at different energies, then DFT was used to probe their most important HER pathways. For low deposition energies, the Pt n deposit onto the HOPG surface with sub-unit sticking probability, aggregating at defects. With increasing deposition energy, the sticking probability initially decreases, then rises to unity as subplantation and defect creation allow formation of strongly bonded platinum-carbon structures. Barriers for HER on these structures were found to be low and weakly dependent on Pt n size, consistent with experiment. The activities were highest for small covalently-bonded Pt-C structures created at high deposition energies. The larger aggregated structures formed at low energies were less active, but still substantially better than the bulk Pt surface monolayer. The catalysts were stable in repeated potential cycling at reducing potentials, but electrodes containing subplanted Pt became more active when scanned to oxidizing potentials, due to emergence of subplanted Pt onto the surface.

08 HYDROGEN

Electronegativity-Guided Site Differentiation in High-Entropy Alloy for pH-universal Hydrogen Evolution Reactions

Enhancing the intrinsic activity of transition metal catalysts for the hydrogen evolution reaction (HER) remains a critical challenge in sustainable energy conversion. Herein, we report an electronegativity-guided site differentiation strategy in a single-phase CoNiCuMoW high-entropy alloy (HEA) via electrodeposition by incorporating high-electronegativity 4d/5d orbital transition metals (Mo, W) into the face-centered cubic (fcc) matrix (CoNiCu). The as-synthesized HEA demonstrates exceptional HER performance in all pH conditions, delivering an outstanding overpotential of 65 mV (alkaline), 28 mV (acidic), and 155 mV (neutral) at a current density of 100 mA cm−2, showing performance comparable to commercial Pt/C and has excellent long-term stability at high current density (1 A cm−2, 1000 h). X-Ray absorption spectroscopy (XAS) and density functional theory (DFT) calculations reveal that the incorporation of Mo/W simultaneously alters the local coordination environment and induces element-dependent charge redistribution, accompanied by a system-level d-band center downshift, thereby optimizing the hydrogen binding strength across multimetallic sites. Meanwhile, oxophilic Mo/W sites lower the water dissociation energy barrier. These synergistic effects collectively enable efficient and durable pH-universal HER performance.

Wu, Yutong

Facet-Dependent Hydrogen Evolution Reaction on M 2 P (M = Ni, Co, Fe) Single Crystals

Transition-metal phosphides (MPs) are promising earth-abundant catalysts for hydrogen evolution reactions (HERs) due to their remarkable activity and stability. To further improve their properties, facet control is a key strategy. The growth of shape-selected nanoparticles may substantially enhance electrocatalytic activity, but this approach requires fundamental studies of facet-specific catalytic properties. There are only a few reports on the facet effects of MPs, which leads to a limited understanding of the activity of each facet and hampers catalyst design. Here, in this study, we grew large hexagonal-prism-shaped single crystals of three representative M 2 P (M = Ni, Co, and Fe) catalysts using metal flux routes. Two facets of M 2 P single crystals were tested to study facet-dependent HER activities, and it was consistently demonstrated that for all M 2 P crystals, a tip facet [(0001) for Ni 2 P/Fe 2 P and (010) for Co 2 P] had a higher activity than the side facet [(101̅0) for Ni 2 P/Fe 2 P and (100) for Co 2 P]. HER activity between the same facet elucidated the activity ordered between different transition metals as Fe 2 P > Co 2 P > Ni 2 P under low-potential regions. At high applied potentials, this trend is reversed due to the differences in Tafel slopes, with Ni 2 P becoming the most active catalyst, such that the activity of the (0001) facet of Ni 2 P approaches that of Pt. The calculated surface density of states (DOS) of each facet and its local curvature were found to be a useful descriptor for the activity trends among different transition metals of the same facets.

Co2P