HER Catalytic Activity Research Articles

In Situ Growth of MoN on Nickel Foam for Highly Efficient Hydrogen Evolution in Alkaline Solution.

Highly efficient, stable, and low-cost hydrogen evolution catalysts are urgently required for water electrolysis. Herein, a method for in situ growth of medium-nitrogen nanosheet MoN catalysts with a large electrochemical surface area on nickel foam (NF) is proposed. The results show that the morphology of the as-prepared catalysts greatly depends on the nitrogen sources and nitridation temperature. The MoN/NF catalyst nitride at 700 °C using melamine as a nitrogen source exhibits a spindle-like morphology consisting of stacked nanosheets, which is conducive to exposing more active sites, thereby increasing the catalyst activity. The N atoms in MoN could adjust the chemical environment of the metal by changing the density of the d-band electron state, which further improves the HER performance. Benefiting from the regulation of Mo charge distribution and exposure to more active sites through N doping and morphological control, the MoN/NF catalyst exhibits superior HER performance with an overpotential of 70 mV at a current density of 10 mA·cm-2, a Tafel slope of 44.3 mV dec-1, and an Rct of 1.83 Ω, indicating high HER catalytic activity, fast kinetics, and excellent conductivity. Theoretical calculations reveal that among the (002), (202), and (200) planes of MoN, the (202) plane exhibits the lowest value of |ΔGH*| (0.47 eV), which is close to that of Pt(111) (0.14 eV). More importantly, MoN(202) also has the smallest work function of 3.58 eV, indicating an enhanced capability to offer electrons. This work develops a strategy to design high-performance and low-cost transition-metal nitride HER catalysts.

Modulated electronic structure of atomic W-doped NiO/Cr2S3 nanotube heterostructure on nickel foam for enhanced overall water splitting

Critical for advancing hydrogen energy industrialization is the need to engineer durable and highly active non-precious electrocatalysts for the hydrogen/oxygen evolution reaction (HER/OER). In this study, we developed a novel approach to construct a vertically grown W-doped NiO/Cr2S3 nanotube heterostructure on nickel foam (referred to as tube W-NiO/Cr2S3/NF). This heterostructure serves as an efficient and bifunctional electrocatalyst for overall water splitting through a combination of electrodeposition and etching processes. Our systematic investigations revealed that W-doping effectively induces modifications in the electronic structure of NiO/Cr2S3, thereby boosting its intrinsic activities. Density functional theory reveals that catalytic activity for HER is influenced by the energy states of active valence dz2 orbitals. After W-doping, the resulting antibonding state orbital's unique property, neither completely empty nor fully filled, leads to an ideal hydrogen adsorption energy. Consequently, tube W-NiO/Cr2S3/NF exhibits significantly enhanced performance for overall water splitting. As a bifunctional electrode, tube W-NiO/Cr2S3/NF demonstrates remarkable activity, achieving a cell voltage of 1.58 V at a current density of 10 mA cm−2 for overall water splitting. Furthermore, it exhibits outstanding stability over 100 h in a 1.0 M KOH solution, outperforming commercial Pt-C and IrO2 counterparts.

Superaerophobic Ni3N/Ni@W2N3 multi-heterointerfacial nanoarrays for efficient alkaline electrocatalytic hydrogen evolution reaction

The hydrogen evolution performances of electrocatalysts are greatly restricted by their unfavorable hydrogen evolution kinetics and the undesirable accumulation of as-evolved gas bubbles on the electrocatalysts surface. Herein, we present the fabrication of self-supporting multi-heterointerfacial nanoarrays electrode toward addressing these challenges simultaneously. A monolith Ni3N/Ni@W2N3 electrode is prepared, which exhibits a multi-heterojunction interface between the different components. The construction of this multi-heterojunction interface allows for the redistribution of the electrons, thus alleviating the strong Ni-H bond and optimizing the hydrogen adsorption free energy toward more efficient HER catalysis. Moreover, by virtue of the distinct nanoarray structure, the Ni3N/Ni@W2N3 nanoarrays exhibit improved hydrophilicity and superaerophobicity compared with Ni/Ni3N, facilitating water contact and enabling more efficient detachment of the as-evolved H2 bubbles from the surface. Benefiting from these attractive features, the Ni3N/Ni@W2N3 nanoarrays deliver an attractive alkaline HER catalytic activity with a low overpotential of 66 mV to achieve a current density of 10 mA cm−2, which is comparable with that of the benchmark Pt/C electrode. Moreover, the electrode exhibits remarkable stability during long-term electrolysis. The simultaneous interface and nanostructure engineering provide a feasible pathway for obtaining high-performance electrodes and beyond for various electrochemical reactions.

Phosphorus and nitrogen co-doped-graphene: Stability and catalytic activity in oxygen reduction reaction

This study systematically investigated the stable configurations and oxygen reduction reaction (ORR) catalytic activity of PN co-doped graphene using first-principles methods. We found that PN co-doped graphene substrates are generally highly stable. The adsorption energy of adsorbates is linearly positively correlated with the number of electrons obtained from the substrate. The P atoms serve as catalytic activity sites, the co-doping of N significantly enhances the adsorption energies of intermediate species in the ORR process, facilitating the direct dissociation of O2 and O2H. The solvation effect has a non-negligible impact on the adsorption energy of adsorbates, especially for O2. Due to the excessive adsorption of O, it poisons and inhibits the catalytic activity of P active sites for ORR. However, after O adsorption, the C atoms neighboring the PN impurity atoms in the P-Nn-Gra (n=2,3) substrates exhibit better catalytic activity than that of graphene doped with P/N alone. The P-Nn-defect-Gra (n=2,3,4) substrates are potential catalysts with good HER catalytic activity.

DFT study of the electrochemical CO2 reduction by Sc to Ni single atom catalysts implanted on the pristine and N-doped-H4,4,4-graphyne

The electrochemical reduction of CO2 to valuable chemicals and fuels can mitigate the energy crisis and environmental challenges. Finding the stable and efficient catalysts with high selectivity is essential for successful CO2 reduction. In this study, the catalytic activity of the transition metals (TMs) (Sc to Ni), as single-atom catalysts (SACs), on the pristine, N-doped, TM decorated and simultaneous N-doped and TM decorated H4,4,4-GY monolayers was investigated for CO2 reduction reaction (CRR) using DFT-D2 calculations. The results reveal that among three metal-free monolayers, the Nsp/H4,4,4-GY exhibits superior CO2 reduction compared to others. The investigation of CRR on TM-H4,4,4-GY, TM-Nsp/H4,4,4-GY, and TM-Nsp2/H4,4,4-GY monolayers reveals that Cr-H4,4,4-GY, Cr-Nsp/H4,4,4-GY, and Mn-Nsp2/H4,4,4-GY monolayers have the best performance among the eight TM-decorated carbon frames. The selectivity and activity of the CRR and HER for pristine and TM decorated monolayers were investigated. It was seen that the Cr-H4,4,4-GY, Cr-Nsp/H4,4,4-GY, and Cr and Mn-Nsp2/H4,4,4-GY have better catalytic activity and selectivity than other monolayers. With respect to the volcano curves, Ti-H4,4,4-GY, Co-Nsp/H4,4,4-GY, and V-Nsp2/H4,4,4-GY catalysts show superior HER catalytic activity; whereas HER does not compete with CRR for the best SACs (Cr and Mn) on the monolayers.

Non-Metal Doping as a First-Principles Study for Promoting the Hydrogen Evolution of Two-Dimensional Electride Y2C Electrocatalysts

The two-dimensional electrochemical Y2C’s low work function and strong charge transfer qualities limit its applicability in catalysis due to its poor catalytic activity. In this paper, based on density functional theory calculations, we use two techniques to increase the HER catalytic activity of the Y2C monolayer: substitution doping (XC) and adsorption doping (XT) of non-metal (X = N, P, O, S, and F). The results showed that the absolute values of hydrogen free energies (ΔGH*) of the substitutional dopants of PC, SC and adsorptive dopants of NT, OT, ST, and PT had increased catalytic activity compared with those of the pristine Y2C monolayer (−0.673 eV). It was highlighted that the adsorption doping of PT can further reduce the adsorption free energy of the pristine Y2C monolayer to −0.19 eV, which is close to the optimal zero value, and the binding energy of the hydrogen atoms on the Y2C surface significantly increased from −0.913 to −0.438 eV, which is more favorable for the desorption of hydrogen atoms. These results demonstrate that the doping of non-metals activates the adsorption of hydrogen atoms on monolayer Y2C and provides a feasible method for hydrogen generation.

Rational Design of Ultrafine Pt Nanoparticles with Strong Metal‐Support Interaction for Efficient Hydrogen Evolution

AbstractHydrogen evolution reaction (HER) plays an indispensable role in hydrogen economy. However, the development of highly active and durable Pt catalysts remains a great challenge. A homogenously‐dispersed, ultrafine and chemically anchored Pt‐based catalyst is successfully synthesized with the regulation of ‐SH groups tethered to SBA‐15 template. The ‐SH not only regulates the particle size of Pt, but also modifies the chemical environment of the carbon support by converting itself into heteroatom—S. The obtained catalyst (Pt/OMCSH) exhibits superior HER catalytic activity (15.4 mV at 10 mA cm−2; 28.4 mV dec−1; 1.0 M KOH) and stability to benchmark samples and most of the previously reported Pt‐based electrocatalysts. First‐principles calculations reveal that the presence of S in the carbon support regulates the electronic structure of Pt and strengthens the metal‐support interaction, thus boosting the reaction kinetics and enhancing the stability of Pt/OMCSH catalyst for HER.

Self-supporting honeycomb coaxial carbon fibers: A new strategy to achieve an efficient hydrogen evolution reaction both in base and acid media

The electrocatalytic reaction mainly occurs on the surface of the electrocatalyst, while the active substances inside the electrocatalyst do not participate in the catalytic reaction. Therefore, core layer electrocatalysts with coaxial structures face lower utilization rates and a significant decrease in the number of exposed active sites, which in turn affects the electrocatalytic activity. Here, a novel one-dimensional (1D) honeycomb coaxial carbon nanofibers with MoC shell and Ni core layer (denoted as [Ni/C]@[MoC/C]-PCNFs) have been successfully prepared by pyrolysis of coaxial precursors fibers of [Ni(acac)2/PAN/PS]@[MoO2(acac)2/PAN]. The core layer of [Ni/C]@[MoC/C]-PCNFs) has a multi-channel honeycomb-like structure due to the pyrolysis of PS. The specific surface area of [Ni/C]@[MoC/C]-PCNFs (143.1 m2g−1) is more than twice that of the coaxial fibers with solid core structures (denoted as [Ni/C]@[MoC/C]-CNFs, 60.2 m2g−1). Simultaneously, the heterostructure formed between MoC and Ni, allowing for the adjustment of the electronic structure, acceleration of electron transfer and optimization of the electrocatalytic HER performance. The optimized self-supporting [Ni/C]@[MoC/C]-PCNFs exhibit the best catalytic activity for HER in both alkaline and acidic solutions, requiring only 84 and 160 mV to drive a current density of 10 mA cm−2. In addition, [Ni/C]@[MoC/C]-PCNFs catalyst exhibits good stability in both acidic and alkaline electrolytes. This core layer multi-channel coaxial structure designing provides an effective strategy for improving the electrocatalytic performance of catalysts.

Phase transformation sequence of amorphous nickel-molybdenum electrodeposit

In this paper, the amorphous Ni-Mo alloy with cauliflower-like morphology is successfully prepared by electrodeposition, and the effects of heat treatment on its morphology, element content and structure are studied. The results of scanning electron microscopy (SEM), energy dispersive X-ray spectroscopy (EDS) and Auger electron spectroscopy (AES) show that, when the temperature is higher than 600 ℃, the fine grains gradually appear and then cover the entire surface of Ni-Mo alloy. The Ni-Mo alloy occurs simultaneously the segregation phenomenon and the Mo content increases on the surface. Differential scanning calorimetry (DSC) and X-ray diffraction (XRD) analysis illustrate that the Ni-Mo alloy gradually transfers from amorphous into crystalline structure, and the first phase MoNi4 and the second phase MoNi precipitate near 633℃ and 707℃ respectively. The apparent activation energy is 234.1 kJ/mol (ΔEa1) for the first phase crystallization and 819.9 kJ/mol (ΔEa2) for the second phase crystallization. The HER catalytic activity of Ni-Mo alloy increases first and then decreases with the increase of heat treatment temperature.

Constructing built-in electric field to accelerate the asymmetric local charge distribution for efficient alkaline overall water/seawater splitting

Developing efficient and durable bifunctional electrocatalysts for large-scale alkaline water/seawater electrolysis is essential but remains a challenge. Here, we have ingeniously constructed Mott-Schottky heterogeneous nanowire arrays consisting of Ru and Fe co-doped CoP with Ru nanoparticles (Ru/Ru,Fe-CoP). The incorporation of guest Ru and Fe atoms effectively increases the work function difference between the CoP region and the Ru region, leading to the enhancement of the built-in electric field, which accelerates the induction of electron transfer at the Mott-Schottky interface and promotes the formation of local electrophilic/nucleophilic region. Theoretical calculations revealed that the asymmetric charge distribution effectively modulated the free energy of hydrogen adsorption as well as the formation energy of oxygen intermediates. Benefiting from the regulation of local charge distribution, the constructed Ru/Ru,Fe-CoP exhibits a remarkable catalytic activity for HER and OER in 1 M KOH with overpotentials of only 146 and 345 mV at 1000 mA cm−2, respectively. This innovative manipulation of charge asymmetric distribution by modulating Schottky heterojunctions provides an avenue for rational design of efficient bifunctional electrocatalysts.

In situ synthesis of tentacle-like NiC/Mo2C/NF nanorods array with excellent hydrogen evolution reaction at high current densities

The problem limiting the use of hydrogen evolution reactions in industry is the inability of electrocatalysts to operate stably at high current densities, so the development of stable and efficient electrocatalysts is important for hydrogen production by water splitting. By designing a rational interface engineering not only can the problem of limited number of catalytic sites in the catalyst be solved, but also can facilitate electron transfer, thus enhancing the efficiency of water splitting. Here, we designed a two-stage chemical vapour deposition method to construct NiC/Mo2C nanorod arrays on nickel foam to enhance the electrocatalytic ability of the catalysts, which exhibited efficient HER catalytic activity due to their special tentacle-like nanorod structure and abundant heterogeneous junction surfaces, which brought about abundant active sites as well as promoted electron transfer capability. The resulting catalysts provide current densities of 10, 100 and 500 mA cm−2 with overpotentials of 31, 153 and 264 mV, and exhibit excellent stability at current densities of 10 mA cm−2 for 200 h. This discovery provides a new idea for the rational design of catalysts with special morphologies.

Small difference in the work function induced superior catalytic performance of MoS2/M2CO2 heterostructures for hydrogen evolution reaction: A computational study

Motivated by the unique structures and diverse properties of two-dimensional (2D) heterostructures, herein, we designed a series of heterojunction-based catalysts composed of MoS2 and M2CO2 monolayers (M = Ti, V, Cr, Zr, Nb, Mo, Hf, and Ta) monolayers, and investigated their activities towards HER by means of density functional theory (DFT) computations. The results showed that these van der Waals heterostructures exhibit favorable stability, high stiffness, and versatile electronic properties. Interestingly, MoS2/Nb2CO2 and MoS2/Ta2CO2 candidates were expected to exhibit high HER catalytic activity at low H coverage due to their optimal H* adsorption strength, and the low barrier for H2 release via the Heyrovsky mechanism. More importantly, we for the first time proposed that the difference in the work functions between MoS2 and M2CO2 can be utilized as an ideal descriptor to rationalize the remarkably different HER catalytic activity of these MoS2/M2CO2 hybrid materials. This work not only suggested efficient catalysts for advancing sustainable H2 production, but also opened a new door to further explore the potential of 2D heterostructures in electrocatalysis.

Electron beam-assisted synthesis of porous Cu2MoS4 nanocubes for efficient all-pH electrocatalytic hydrogen evolution

In this work, mesoporous Cu2MoS4 nanocubes with I-phase were rapidly synthesized via a novel electron beam irradiation-assisted method, which exhibits excellent catalytic activity for HER in all-pH range.

Efficient hydrogen evolution and high energy density solid state supercapacitors using rGO/MoS2 heterostructure electrodes

Hydrogen generation and supercapacitors can provide solutions to meet global energy demand. Here, we demonstrate the 2H-MoS2 nanosheets and rGO-MoS2 heterostructure as active materials for hydrogen evolution and supercapacitors. In acidic medium, rGO-MoS2 heterostructure shows better catalytic activity for HER with overpotential ∼ 190 mV and Tafel slope ∼ 52 mV dec−1 compared to overpotential ∼ 199 mV and Tafel slope ∼ 59 mV dec−1 for MoS2 nanosheets. Similarly, rGO-MoS2 based solid state supercapacitor device with PVA-H2SO4 gel electrolyte shows higher specific capacitance of ∼ 90 F g−1 and energy density of ∼ 24.5 Wh kg−1 compared to ∼ 72 F g−1 and ∼ 19.6 W h kg−1 for MoS2 based SSC device, respectively. The better performance of heterostructure could be due to higher active sites and faster kinetics at its surface.

Molybdenum/selenium based heterostructure catalyst for efficient hydrogen evolution: Effects of ionic dissolution and repolymerization on catalytic performance

Transition metal chalcogenides (TMCs) are recognized as highly efficient electrocatalysts and have wide applications in the field of hydrogen production by electrolysis of water, but the real catalytic substances and catalytic processes of these catalysts are not clear. The species evolution of Mo and Se during alkaline hydrogen evolution was investigated by constructing MoSe2@CoSe2 heterostructure. The real-time evolution of Mo and Se in MoSe2@CoSe2 was monitored using in situ Raman spectroscopy to determine the origin of the activity. Mo and Se in MoSe2@CoSe2 were dissolved in the form of MoO42- and SeO32-, respectively, and subsequently re-adsorbed and polymerized on the electrode surface to form new species Mo2O72- and SeO42-. Theoretical calculations show that adsorption of Mo2O72- and SeO42- can significantly enhance the HER catalytic activity of Co(OH)2. The addition of additional MoO42- and SeO32- to the electrolyte with Co(OH)2 electrodes both enhances its HER activity and promotes its durability. This study helps to deepen our insight into mechanisms involved in the structural changes of catalyst surfaces and offers a logical basis for revealing the mechanism of the influence of species evolution on catalytic performance.

Synthesis of defect-engineered molybdenum sulfides on reduced graphene oxide for enhanced hydrogen evolution reaction kinetics

Amorphous molybdenum sulfide (a-MoS3) is a promising non-precious electrocatalyst for hydrogen evolution reaction owing to the abundant defective active sites. Here in, we show a rapid microwave-assisted synthesis method to produce a-MoS3 catalysts on reduced graphene oxide (rGO) substrates. The a-MoS3 reported in this study comprise of two possible 1D chain-like structures, i.e., with molybdenum (IV) in Weber's model and molybdenum (V) in Hibble's model, unlike the polymeric cluster type a-MoS3 structures reported in literature. Thermal annealing of the microwave-prepared a-MoS3 produced a family of defect-engineered MoSx/rGO hybrids, from a-MoS3 to crystalline MoS2, which showed tunable HER activities. XPS analysis provided in-depth understanding of the compositional changes in MoSx/rGO with thermal annealing. The a-MoS3/rGO 250 (annealed at 250 °C) exhibited the highest HER catalytic activity among all the MoSx/rGO hybrids, with an overpotential of 208 mV at 10 mA/cm2, a low Tafel slope of 52 mV/decade, a high double layer capacitance of 3.7 mF/cm2 and a high TOF value of 0.43 H2/s per site at the HER overpotential of 208 mV. The excellent HER activity is attributed to both MoV and sulfur active sites. This study provides a controllable, scalable and rapid synthesis method to produce 1D chain-like a-MoS3 structures for HER electrocatalysis.

Ultrafine Ru nanoparticles on nitrogen-doped CNT arrays for HER: A CVD-based protocol achieving microstructure design and strong catalyst-support interaction

Strong metal-support interactions (SMSIs) play a pivotal role in enhancing the catalytic activity and stability of supported metal catalysts in heterogeneous thermal catalysis, but construction of effective SMSIs remains challenging in electrocatalysis. As a ubiquitous and versatile support for electrocatalysts, carbon materials are generally too inert to generate SMSIs with the loaded metal active sites. We hereby report a CVD-based method to prepare Ru nanoparticles on arrays of oxygen- and nitrogen-doped CNTs grown on the fibers of carbon paper (Ru/ONCNT@CP). The SMSIs were manifested by electronic structure tuning of Ru nanoparticles and their partial embedment in the carbon support. The SMSIs result in optimized Gibbs free energy of H*, lowered energy barrier of H2O dissociation, and enhanced catalyst robustness. Combined with the hierarchical microstructure, high surface area and hydrophilic/aerophobic nature, the Ru/ONCNT@CP electrode displays excellent HER catalytic activity in 1 M KOH, requiring overpotentials of only 73, 180, and 252 mV to achieve current densities of 100, 500, and 800 mA cm−2, respectively. Moreover, the Ru/ONCNT@CP electrode exhibits outstanding stability, with negligible current decay after 120 h HER operation at 100 mA cm−2. This work features an effective and scalable approach for preparation of metal-loaded-carbon electrocatalysts with engineered microstructure and SMSIs.

Impact of the alkalinity on the stability and catalytic activity of Ni/Nb2O5 composite electrodes for the hydrogen evolution reaction in NaCl solutions

This study investigates the stability and catalytic activity of a Ni/Nb2O5 composite catalyst containing 13 wt.% Nb2O5 in 3.43 wt.% NaCl electrolytes with different concentrations of KOH (5.6, 15, and 30 wt.%). Results show that the addition of KOH significantly enhances the catalyst's stability, compared to NaCl alone. Furthermore, increasing KOH concentration decreases catalytic activity for HER, indicating that the electrolyte's alkalinization is a trade-off between stability and activity. The decline in catalytic activity is suggested to be due to a change in the reaction mechanism, from generating Cl2 to O2 as KOH concentration increases, favoring water decomposition over oxidation. Raman microscopy and UV–vis absorbance analysis show a decrease in surface oxidation with increasing KOH concentration. Using 3.43 wt.% NaCl with the addition of 5.6 or 15 wt.% KOH is feasible to increase electrode activity while maintaining electrocatalytic activity after aging in full hydrogen evolution, making it a good alternative electrolyte to replace KOH solutions. The findings have important implications for optimizing the synthesis of catalytic materials for H2 production and selecting electrolytes for long-term electrochemical cell operation.

Efficient medium entropy alloy thin films as bifunctional electrodes for electrocatalytic water splitting

The development of high-performance, robust, and economical bifunctional electrode materials for efficient H2 and O2 evolution reactions (HER and OER) in water splitting is one of the fundamental aspects of the ever-growing H2 research. In this regard, high and medium entropy alloy systems exhibit great potential in cost-to-performance trade-off as bifunctional electrodes. In particular, the richness in mixing various elements with different hydrogen bonding abilities brings the possibility to tune the catalytic properties that aim for high HER/OER efficiency. In this regard, CoNiCr and CoNiV systems are highly promising model systems with only 3 elements and low hydrogen diffusivity. Also, excellent corrosion resistance in acidic/alkaline environments and high conductivity, and simple crystal structure make these materials very auspicious candidates for HER/OER studies. Here, we have evaluated the electrocatalytic performance of the medium entropy alloy system NiCo(Cr/V) for water splitting. For our investigations, thin films of three compositions namely, NiCoCr, NiCoV, and NiCo(Cr/V) were fabricated using magnetron sputtering. In particular, the NiCo(CrV) (thickness: 1 μm) demonstrates excellent performance with overpotentials of 87 and 320 mV at 10 mA/cm2 and Tafel slopes of 96 and 69 mV/dec towards HER and OER, respectively in 1 M KOH solution. Our findings suggest that the higher HER catalytic activity originates from the synergistic effects of the multicomponent alloy system in single-phase, while the higher OER activity comes from the multicomponent functional oxides of NiCo(CrV) generated on the surface during CV activation. An alkaline electrolysis cell with NiCo(CrV) as bifunctional electrode requires only 1.58 V to maintain 10 mA/cm2, with outstanding electrochemical stability with no compositional reorganization after long-term durability tests.

Alloying platinum single atoms with nickel iron nanoalloys for high performance hydrogen evolution reaction

A single-atom catalyst is viewed as potential catalyst because it maintains high catalytic activity and reduces the quantity of precious metals. However, the sluggish alkaline water dissociation and deactivation during catalysis hindered their use for industrial-scale hydrogen production. In the study presented here, these challenges are addressed by creating a Pt single-atom alloy with NiFe on a carbon support that possesses an exceptionally high activity for hydrogen evolution reaction under alkaline media. A substantial decrease in water dissociation energy is achieved by combining the Pt single-atom alloy with the NiFe alloy. In addition, the alloy's metallic composition facilitates the transformation of H∗ into H2. Thus, the best Pt single-atom alloy with NiFe at carbon support catalyst considerably boosts HER catalytic activity, exhibiting a near-zero onset potential and a lower overpotential of 18 mV to achieve a current density of −10 mAcm−2 with a high mass activity of 18.11 A mg−1 at 100 mV.