Ni3S2-MoSx nanorods grown on Ni foam as high-efficient electrocatalysts for overall water splitting

In order to solve the problem of large overpotential in water electrolysis for hydrogen production, transition metal sulfides are promising bifunctional electrocatalysts for hydrogen evolution reaction/oxygen evolution reaction that can significantly reduce overpotential. In this work, Ni₃S₂ and amorphous MoS_x nanorods directly grown on Ni foam (Ni₃S₂-MoS_x/NF) were prepared via one-step solvothermal process, which were used as a high-efficient electrocatalyst for overall water splitting. The Ni₃S₂-MoS_x/NF composite exhibits very low overpotentials of 65 and 312 mV to reach 10 mA cm⁻² and 50 mA cm⁻² in 1.0 M KOH for HER and OER, respectively. Besides, it exhibits a low Tafel slope (81 mV dec⁻¹ for HER, 103 mV dec⁻¹ for OER), high exchange current density (1.51 mA cm⁻² for HER, 0.26 mA cm⁻² for OER), and remarkable long-term cycle stability. This work provides new perspective for further the development of highly effective non-noble-metal materials in the energy field.     

ZnFe2O4@ZnFe2S4 core-shell nanosheet on Ni foam as efficient and novel electrocatalyst for oxygen generation

Due to the augmentation of societies and the need for more energy, attention to clean and renewable energy has increased. One of these alternative energies was the use of water splitting. Since the oxidation reaction of water suffers from a delayed reaction, it is important to use efficient and low-cost electrocatalysts in the process. In this work we report the synthesis of ZnFe₂O₄@ZnFe₂S₄ by the hydrothermal method. Here, we successfully synthesize the ZnFe₂O₄@ZnFe₂S₄ core-shell nanosheet on Ni Foam via a novel and facile process for oxygen evolution reactions (OER). The metal-based electrode made of ZnFe₂O₄@ZnFe₂S₄ is efficient for the electrochemical reaction of water oxidation due to its electrical strength and high catalytic activity. The catalyst is calcined at 400 °C and characterized by XRD, FESEM, TEM, EDS, MAP and RAMAN techniques. The electrolysis of water using ZnFe₂O₄@ZnFe₂S₄/NF a current density of 5 mA cm^?2 can be achieved by cell voltage of 1.45 V (vs. RHE) volts in a solution of 1 M KOH. The catalyst synthesized to reach 5 mA cm^?2 in oxygen evolution reaction only has 222 mV overpotentials.     

MoS2/NiFeS2 heterostructure as a highly efficient electrocatalyst for overall water splitting at high current densities

Searching for efficient, stable and low-cost nonprecious catalysts for oxygen and hydrogen evolution reactions (OER and HER) is highly desired in overall water splitting (OWS). Herein, presented is a nickel foam (NF)-supported MoS₂/NiFeS₂ heterostructure, as an efficient electrocatalyst for OER, HER and OWS. The MoS₂/NiFeS₂/NF catalyst achieves a 500 mA cm⁻² current density at a small overpotential of 303 mV for OER, and 228 mV for HER. Assembled as an electrolyzer for OWS, such a MoS₂/NiFeS₂/NF heterostructure catalyst shows a quite low cell voltage (≈1.79 V) at 500 mA cm⁻², which is among the best values of current non-noble metal electrocatalysts. Even at the extremely large current density of 1000 mA cm⁻², the MoS₂/NiFeS₂/NF catalyst presents low overpotentials of 314 and 253 mV for OER and HER, respectively. Furthermore, MoS₂/NiFeS₂/NF shows a ceaseless durability over 25 h with almost no change in the cell voltage. The superior catalytic activity and stability at large current densities (>500 mA cm⁻²) far exceed the benchmark RuO₂ and Pt/C catalysts. This work sheds a new light on the development of highly active and stable nonprecious electrocatalysts for industrial water electrolysis.     

CoSe2@NiSe2 nanoarray as better and efficient electrocatalyst for overall water splitting

Electrocatalytic water splitting is identified as one of the most promising solutions to energy crisis. The CoSe₂@NiSe₂ materials were first prepared and in situ grown on nickel foam by typical hydrothermal and selenification process at 120 °C. The results show that the CoSe₂@NiSe₂ material used as the 3D substrates electrode can maximize the synergy between the CoSe₂ and NiSe₂, and also exhibits high efficiency of water splitting reaction. The lower overpotential of only 235 mV is presented to attain 20 mA cm⁻² compared to the benchmark of RuO₂ electrodes (270 mV @ 20 mA cm⁻²). Besides, the CoSe₂@NiSe₂ material also shows a remarkable improved hydrogen evolution reaction activity compared to NiSe₂ (192 mV@10 mA cm⁻²) and Co precursor catalysts (208 mV@10 mA cm⁻²) individually, which a low overpotential of only 162 mV is achieved at 10 mA cm⁻². The CoSe₂@NiSe₂ catalysts exhibit excellent water splitting performance (cell voltage of 1.50 V@ 10 mA cm⁻²) under alkaline conditions. It was proved that the high water splitting performance of the catalyst is attributed to high electrochemical activity area and synergistic effect. The work offers new ideas for the exploitation of synergistic catalysis of composite catalysts and adds new examples for the exploitation of efficient, better and relatively non-toxic electrocatalysts.     

Controlled synthesis of CrxPy-a/ComPn-b nanoarray on nickel foam as efficient electrocatalyst for overall urea splitting

Developing highly efficient bifunctional urea oxidation reaction (UOR) and hydrogen evolution reaction (HER) catalysts for urea splitting to hydrogen are one of the strategies to cope with the energy crisis. Here, a series of Cr_xP_y-a/Co_mP_n-b composites were synthesized on Ni foam through hydrothermal and low-temperature phosphorization process for the first time. It is worth noting that Cr_xP_y-1/Co_mP_n-3@NF exhibited excellent UOR performance (1.331 V at 100 mA cm^?2) and HER performance (0.299 V at 100 mA cm^?2) in an electrolyte of 1 M KOH and 0.5 M urea due to the synergistic effect of Cr–Co. The Cr_xP_y-1/Co_mP_n-3@NF||Cr_xP_y-1/Co_mP_n-3@NF two-electrode system call for only 1.52 V to provide current density of 10 mA cm^?2, which is one of the best electrochemistry performances reported up to now. Experimental analysis show that the promoted electrochemistry performances is assigned to faster charge transfer rate, the exposure of more reaction site and better properties of metals. Density Functional theory (DFT) results demonstrate that the presence of the Co_mP_n material accelerates the kinetics of hydrogen production and the Cr_xP_y material improves the properties of metals for the electrode. The work provides a new idea to develop the environmentally friendly and low cost overall urea splitting catalyst with transition metals instead of noble metals.     

Bimetallic metal-organic framework derived electrocatalyst for efficient overall water splitting

The development of bifunctional catalysts that can be applied to both hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) is widely regarded as a key factor in the production of sustainable hydrogen fuel by electrochemical water splitting. In this work, we present a high-performance electrocatalyst based on nickel-cobalt metal-organic frameworks for overall water splitting. The as-obtained catalyst shows low overpotential to reaches the current density of 10 mA cm⁻² with 249 mV for OER and 143 mV for HER in alkaline media, respectively. More importantly, when the electrolyzer was assembled with the as-prepared catalyst as anode and cathode simultaneously, it demonstrates excellent activity just applies a potential of 1.68 V to achieve 10 mA cm⁻² current density for overall water splitting.     

Theoretical study of single-nonmetal-modified V2CO2 MXene as an efficient electrocatalyst for overall water splitting

The electrocatalytic water splitting consists of two half-reactions, hydrogen evolution reaction (HER) and oxygen evolution reaction (OER), which require low-cost and highly activity catalysts. Two-dimensional transition metal carbon-nitride (MXenes) are considered as the potential catalysts candidates for HER and OER due to their unique physical and chemical properties. In this work, using density functional theory (DFT), we have investigated the effect of single non-metal (NM, NM = B, N, P, and S) atoms doping, strain, and terminal types on the HER and OER activities of V₂CO₂ MXene. Results indicated that P doping V₂CO₂ (P/V₂CO₂) has best HER performance at hydrogen coverage of θ = 1/8, and N doping V₂CO₂ (N/V₂CO₂) has best OER performance among the studied systems. In addition, it can be found that there is a strong correlation between the ΔG_H and strain, ΔG_H and valence charges of the doped atoms after applying strain to the doping structures, with the correlation coefficient (R²) about equal 1. Moreover, the mixed terminal can enhance the performances of HER and OER, which obey the follow rules: mixed terminal (O1 and 1OH) > original terminal (O1) > 1OH terminal. The ab initio molecular dynamics simulations (AIMD) results revealed that the single non-metallic doped structures are stable and can be synthesized experimentally at different terminals.     

N,S co-doped NiCo2O4@CoMoO4/NF hierarchical heterostructure as an efficient bifunctional electrocatalyst for overall water splitting

Electrocatalytic overall water splitting technology has received considerable attention in recent years. The fabrication of low-cost, earth-rich and potent bifunctional electrocatalysts is vital for hydrogen evolution (HER) and oxygen evolution reactions (OER). Herein, the N and S co-doped NiCo₂O₄@CoMoO₄ heterostructures (N, S–NCO@CMO₄₀₀) are fabricated by CVD and hydrothermal methods. N and S atoms as auxiliary active centers can increase the activity of Ni, Co and Mo atoms at the same time. Hierarchical heterostructures generate more interfaces to accelerate mass transfer and enlarge the electrochemical surface area, which greatly enhances the catalytic activity. The catalyst displays outstanding OER performance. The overpotentials of OER and HER are 165 and 100 mV at a current density of 10 mA cm^?2, respectively. More importantly, the N, S–NCO@CMO₄₀₀-based water splitting cell has a low voltage of 1.46 V at 10 mA cm^?2. Furthermore, the N, S–NCO@CMO₄₀₀ runs for 120 h in stable operation. This work provides new ideas for the design of hierarchical heterostructures with two-element incorporation.     

Combustion-derived BaNiO3 nanoparticles as a potential bifunctional electrocatalyst for overall water splitting

Electrochemical water electrolyser though an assuring solution for clean hydrogen production, the sluggish kinetics and high cost of existing precious metal electrocatalyst remains a barrier to its effective utilization. Herein, solution combustion route derived perovskite type barium nickelate (BaNiO₃) nanoparticles were developed and studied for their bifunctional electrocatalytic properties towards overall water splitting. The unannealed BaNiO₃ nanoparticles exhibited the highest OER and HER activity with overpotentials 253 mV and 427 mV respectively to attain 10 mAcm⁻² in 1.0 M KOH. Using unannealed BaNiO₃ as a bifunctional electrocatalyst in a two-electrode alkaline electrolyser, the cell was able to achieve the benchmark current density at a low cell voltage of 1.82 V. Impressively the setup's electrocatalytic performance improved 4.9% after continuous overall water splitting for 24 h at 30 mAcm⁻². Therefore, BaNiO₃ nanoparticles can be a low-cost and efficient alternative for noble metal electrocatalysts for clean H₂ production.     

Controlled synthesis of NiCo2O4@Ni-MOF on Ni foam as efficient electrocatalyst for urea oxidation reaction and oxygen evolution reaction

Heterostructured materials with special interfaces and features give a unique character for much electrocatalytic process. In this work, the introduction of exogenous modifier Ni-MOF improved the reaction kinetics and morphology of the NiCo₂O₄@Ni-MOF/NF catalyst. As-obtained NiCo₂O₄@Ni-MOF/NF has excellent oxygen evolution reaction (OER) performance and urea oxidation reaction (UOR) performance. The catalyst need overpotential of 340 mV at a current density of 100 mA cm^?2 for OER and a potential of 1.31 V at the same current density for UOR. The Tafel slopes of NiCo₂O₄@Ni-MOF/NF is 38.34 and 15.33 mV dec^?1 for OER and UOR respectively, which is more superior than 78.58 and 66.73 mV dec^?1 of NiCo₂O₄/NF. The nanosheets microstructure is beneficial to the adsorption and transport of electrolyte and the presence of a large number of mesoporous channels can also accelerate gas release, and then improves activity of the catalyst. Density functional theory calculation demonstrate that NiCo₂O₄ plays a role in absorbing water, while the existence of in situ generated NiOOH can promote the electron transfer efficiency. It is synergies of NiCo₂O₄ and in situ generated NiOOH that enhance the decomposition of water on the surface of the NiCo₂O₄@Ni-MOF/NF. This investigation provides a new strategy for the application of spinel oxide and MOF materials.     

3D MnCo2O4@CoS nanoarrays with different morphologies as an electrocatalyst for oxygen evolution reaction

The efficiency and stability of electrocatalysts are the key factors for measuring oxygen evolution reaction. In this work, the MnCo₂O₄ structure assembled from well-arranged nanowires or nanosheet arrays has been grown vertically on nickel foam by in-situ hydrothermal method. Interestingly, different morphology of MnCo₂O₄ can be easily regulated by adding NH₄F to a mixed solvent to achieve conversion from nanowires to nanosheets. In addition, further synthesis of unique three-dimensional hierarchical core/shell MnCo₂O₄@CoS nanowires or nanosheets arrays was performed primarily by electrochemical deposition. Both MnCo₂O₄@CoS-7 cycles nanowires and MnCo₂O₄@CoS-7 cycles nanosheets exhibit high efficiency and long-lasting stability for the oxygen oxidation reaction. The lower overpotential of only 280 mV and 270 mV at 20 mA cm⁻² for the MnCo₂O₄@CoS-7 cycles nanowires and MnCo₂O₄@CoS-7 cycles nanosheets were obtained with lower Tafel slopes of 139. 19 mV dec⁻¹ and 131.81 mV dec⁻¹ in 1.0 M potassium hydroxide respectively comparing with our other MnCo₂O₄@CoS catalysts. The results demonstrate that the crystal morphology of MnCo₂O₄@CoS does not significantly influence their electrocatalytic activity in water oxidation reactions by comparing nanostructured MnCo₂O₄@CoS nanowires and MnCo₂O₄@CoS nanosheets. The high catalytic activity of the MnCo₂O₄@CoS nanoarrays is attributed to the possession of more active sites, larger specific surface area, abundant oxygen vacancy, and fast electron transport rate. Not only that, the durability of the MnCo₂O₄@CoS nanoarrays is also excellent after continuous oxygen evolution test of 1000 cycles. The results of XRD, SEM and XPS show that MnCo₂O₄@CoS-7 cycles nanowires and MnCo₂O₄@CoS-7 cycles nanosheets materials can be used as a highly efficient and stable catalyst for oxygen evolution reaction.     

Binder-free bifunctional SnFe sulfide/oxyhydroxide heterostructure electrocatalysts for overall water splitting

Developing robust non-noble catalysts towards hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) is vital for large-scale hydrogen production from electrochemical water splitting. Here, we synthesize Sn- and Fe-containing sulfides and oxyhydroxides anchored on nickel foam (SnFeS_xO_y/NF) using a solvothermal method, in which a heterostructure is generated between the sulfides and oxyhydroxides. The SnFeS_xO_y/NF exhibits low overpotentials of 85, 167, 249, and 324 mV at 10, 100, 500 and 1000 mA cm^?2 for the HER, respectively, and a low overpotential of only 281 mV at 100 mA cm^?2 for the OER. When it serves as both anode and cathode to assemble an electrolyzer, the cell voltage is only 1.69 V at 50 mA cm^?2. The sulfides should be the efficient active species for the HER, while the oxyhydroxides are highly active for the OER. The unique sulfide/oxyhydroxide heterostructure facilitates charge transfer and lowers reaction barrier, thus promoting electrocatalytic processes.     

Electrodeposited Ni-Co-Sn alloy as a highly efficient electrocatalyst for water splitting

Water splitting to produce hydrogen and oxygen is considered as a feasible solution to solve the current energy crisis. It is highly desirable to develop inexpensive and efficient electrocatalyst for both the hydrogen evolution reaction (HER) and oxygen evolution reaction (OER). In this paper, nanostructured Ni-Co-Sn alloys were electrodeposited on copper foil and the excellent electrocatalytic performances for both HER and OER in alkaline media were achieved. The optimized Ni-Co-Sn electrode shows a low onset overpotential of −18 mV and a small Tafel slope of 63 mV/dec for the HER, comparable to many state-of-the-art non-precious metal HER catalysts. For the OER, it produces an overpotential of 270 mV (1.50 V vs. RHE) at current density of 10 mA/cm², which is better than that of the commercial Ir/C catalyst. In addition to high electrocatalytic activities, it exhibits good stability for both HER and OER. This is the first report that Ni-Co-Sn is served as a cost-effective and highly efficient bifunctional catalyst for water splitting and it will be of great practical value.     

Electrodeposited nickel–iron–carbon–molybdenum film as efficient bifunctional electrocatalyst for overall water splitting in alkaline solution

Designing and synthesizing of efficient and inexpensive bifunctional electrocatalysts for both hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) is one of the current research topics. In this study, NiFeCMo film in nickel mesh substrate is prepared by one-step direct-current electrodeposition method. The obtained NiFeCMo film shows the excellent electrocatalytic activity, which only requires overpotentials of 254 mV for HER and 256 mV for OER to drive current density of 10 mA cm⁻², with corresponding Tafel slopes of 163.9 and 60.3 mV·dec⁻¹ in 30% KOH medium, respectively. Moreover, NiFeCMo film only needs a low cell voltage of 1.61 V to drive current density of 10 mA cm⁻² in an alkaline electrolyzer. Such remarkably HER and OER properties of NiFeCMo alloy is attributed to the increased effective electrochemically active surface area and the synergy effect among Ni, Fe, C and Mo.     

A novel in-situ strategy develops for Mo2C nanoparticles incorporated on N,P co-doped stereotaxically carbon as efficient electrocatalyst for overall water splitting

Developing cost-effective and remarkable electrocatalysts toward oxygen evolution reaction (OER) and hydrogen evolution reaction (HER) performs excelling role in boosting the hydrogen energy application. Herein, a novel in-situ one-pot strategy is developed for the first time to synthesize molybdenum carbide nanoparticles (Mo₂C NPs) incorporated on nitrogen (N) and phosphorous (P) co-doped stereotaxically carbon (SC). The optimized Mo₂C NPs/N, P–SC–800 electrocatalyst exhibits lower overpotentials of 131 and 287 mV for HER and OER to deliver a current density of 10 mA cm^?2 in 1.0 M KOH medium with smaller Tafel slopes of 58.9 and 74.4 mV/dec, respectively. In addition, an electrolyzer using Mo₂C NPs/N, P–SC–800 electrode as cathode and anode delivers a current density of 10 mA cm^?2 at a small voltage of 1.64 V for overall water splitting. The excellent water splitting performance could be ascribed to optimum Mo₂C NPs for more accessible active sites, highly active N, P-SC networks for accelerated electron transfers, and synergetic effect between Mo₂C NPs and N, P-SC networks. The N, P-SC network not only enhances the overall dispersion of Mo₂C NPs but also contributes numerous electroactive edges to enhance the performance of HER, OER, and overall water splitting activity. This research work explores the in-situ one-step strategies of advanced, cost-effective, and non-precious metal electrocatalysts for efficient water splitting and motivates the consideration of a novel class of heteroatom doped stereotaxically carbon nanocomposites for sustainable energy production.     

Flower-like HEA/MoS2/MoP heterostructure based on interface engineering for efficient overall water splitting

The development of cheap, efficient, and active non-noble metal electrocatalysts for total hydrolysis of water (oxygen evolution reaction (OER) and hydrogen evolution reaction (HER)) is of great significance to promote the application of water splitting. Herein, a heterogeneous structured electrode based on FeAlCrMoV high-entropy alloy (HEA) was synthesized as a cost-effective electrocatalyst for hydrogen and oxygen evolution reactions in alkaline media. In combination of the interfacial synergistic effect and the high-entropy coordination environment, flower-like HEA/MoS₂/MoP exhibited the excellent HER and OER electrocatalytic performance. It showed a low overpotential of 230 mV at the current density of 10 mA cm⁻² for OER and 148 mV for HER in alkaline electrolyte, respectively. Furthermore, HEA/MoS₂/MoP as both anode and cathode also exhibited an overpotential of 1.60 V for overall water splitting. This work provides a new strategy for heterogeneous structure construction and overall water splitting based on high-entropy alloys.     

Effective surface roughening of three-dimensional copper foam via sulfurization treatment as a bifunctional electrocatalyst for water splitting

Cost effective electrocatalysts in water splitting reaction are critically important for the practical application of hydrogen fuel. The surface of three-dimensional copper foam is successfully roughened via one-step sulfurization reaction, and cuprous sulfide is formed on copper foam accordingly, which is denoted as Cu₂S@Cu. The as-prepared Cu₂S@Cu electrocatalyst exhibits remarkable performance on oxygen evolution reaction in basic solution, with a low overpotential of 345 mV to achieve 20 mA cm⁻². Cu₂S@Cu also shows enhanced performance on hydrogen production, compared to the original copper foam. Furthermore, Cu₂S@Cu can work as both cathode and anode in full water splitting, with superior activity to the noble metal-based electrocatalysts under large current densities. This study demonstrates that surface roughening technique on copper foam by sulfurization reaction can be valuable for developing novel copper-based electrocatalysts for water splitting.     

Nanoporous CoCu layered double hydroxide nanoplates as bifunctional electrocatalyst for high performance overall water splitting

The electrochemical water splitting into hydrogen and oxygen is the promising way for renewable hydrogen production as a carbon-neutral fuel, along with oxygen as a by-product. Herein, a novel nanoporous CoCu-layered double hydroxide (LDH) bifunctional electrocatalyst is fabricated by the hydrothermal method. The outstanding activity is mainly attributed to the incorporation of Cu²⁺ that promotes conductivity and enhances the electrochemical properties. As-prepared CoCu-LDH nanostructure works as efficient and stable water-splitting-electrolyzer and produces the voltage of 1.60 V at the current density of 10 mA cm^?2, which is better than catalyst based on the combination of commercial IrO₂ and Pt/C. Due to high electrocatalytic performance, together with its low cost and natural abundance of LDHs, it is expected that CoCu LDH can act as a candidate catalyst in the commercial alkaline overall water splitting.     

CoP@NC electrocatalyst promotes hydrogen and oxygen productions for overall water splitting in alkaline media

Design and synthesis of high-performance bi-functional electrocatalysts can play a crucial role for electrolytic water splitting. Herein, we develop a simple phosphating process to construct cobalt phosphide@nitrogen-doped carbon (CoP@NC) using metal organic frame (MOF) as a precursor and a template. In alkaline solution, CoP@NC-350 exhibits exceptional hydrogen and oxygen evolution reaction performances with over potentials of 75 mV and 268 mV at 10 mA cm^?2, respectively. For a symmetric CoP@NC-350 two-electrode water splitting setup, the potential can be low as 1.69 V to obtain 10 mA cm^?2. Therefore, low-temperature phosphating treatment can be a simple and promising method to produce electrocatalysts for water splitting.     

NiSe2@NixSy nanorod on nickel foam as efficient bifunctional electrocatalyst for overall water splitting

Electrocatalytic water splitting technology has become one of the most promising methods to solve the energy crisis, which can produce a large amount of high purity H₂ and O₂. It is necessary to develop efficient and stable water splitting catalyst for reducing the overpotential of oxygen evolution reaction (OER) and hydrogen evolution reaction (HER) and accelerating their reaction kinetics. A series of NiSe₂@Ni_xS_y nanoarrays was firstly in situ grown on the nickel foam through the typical hydrothermal, selenylation and sulfuration pathways. The Na₂SeO₃ homogeneous solution is formed by hydrothermal and the selenization process is done at the temperature of 180^。C. Then the nickel foam (NF) is put into the Na₂SeO₃ solution to form NiSe₂ material at the temperature of 120^。C. After that, the NiSe₂ materials were sulfuretted with different amounts of sulfur to form NiSe₂@Ni_xS_y hybrid materials. The experimental results demonstrate that the NiSe₂@Ni_xS_y material as a 3D electrode can maximize the synergistic reaction between NiSe₂ and Ni_xS_y, thus exhibiting an efficient and comprehensive water splitting performance. The NiSe₂@Ni_xS_y-1 material presents a superior OER performance with requiring the overpotential of only 206 mV at 100 mA cm⁻². Moreover, the NiSe₂@Ni_xS_y-0.3 material presents a superior HER performance with requiring the overpotential of only 148 mV at 100 mA cm⁻². It is worth noting that when NiSe₂@Ni_xS_y-1 material and the NiSe₂@Ni_xS_y-0.3 material was used as cathode and anode, only 1.53 V cell voltage is needed to produce a current density of 10 mA cm⁻² throughout the water splitting process, which is one of the smallest values reported so far. Density functional theory calculations results show that the Ni₃S₂ has the best water adsorption energy, so it is an active species in the process of catalysis. However, NiSe₂ has more density distribution around the Fermi level, indicating that it exhibits better metallic properties, which makes the NiSe₂@Ni_xS_y-1 hybrid material exhibit better electronic conductivity.