Catalyst For Synthesis Research Articles

Effect of poling on photocatalytic activity with SrBi4Ti4O15 catalyst

AbstractThis research article is related to a bismuth oxide‐layered pseudo‐perovskite ferroelectric material and its capabilities in the area of photocatalysis. SrBi4Ti4O15 (SBT) catalyst was prepared via a solid‐state reaction followed by calcination at 950°C sustained over 4 h. X‐ray diffraction, X‐ray photoelectron spectroscopy, bandgap analysis, Raman spectroscopy, and scanning electron microscopy confirmed the successful synthesis of the SBT catalyst. The photocatalysis capability was checked on a methylene blue (MB) model dye. The poling of the SBT catalyst was performed under 2 kV/mm of electric field. The poling of the catalyst material played a crucial role in enhancing the photocatalytic activity. Moreover, the effect of volume (k(v)), initial concentration (k(ic)) of the MB dye, amount of catalyst (k(c)), and intensity (k(i)) of the light were examined and analyzed by the mathematical model. This study suggested that higher intensity and amount of catalyst enhance photocatalytic activity, whereas higher concentration and volume of dye suppress the photocatalytic activity. The amount of catalyst showed the highest effect on the photocatalytic activity. The rate constant is influenced by these factors and the order of influence is k(c) > k(i) > k(v) ≃ k(ic).

Effect of a novel metal-free green synthesis catalyst on the positive role of microwave irradiation in hydrogen production from the hydrolysis of sodium borohydride

This study demonstrates the synthesis of hydrochar, a high-value material, from watermelon seed husk, a low-value waste material, using the hydrothermal synthesis method. The microwave power effect plays an important role in the use of metal-free and environmentally friendly catalysts for the hydrolysis of sodium borohydride. The XRD, BET, SEM, and FTIR analyses characterized the catalyst. X-ray diffraction revealed the catalyst structure to be cellulosic. The surface area and total pore volume were 1.063 m2/g and 0.0195 cm3/g, respectively, in BET analysis. According to the IUPAC classification, the catalyst conformed to the type III isotherm. This study investigated how good the catalyst for the hydrolysis of sodium borohydride was when it was exposed to microwave irradiation at different microwave powers, solution temperatures, and catalyst amounts. The Langmuir-Hinshelwood and nth-order kinetic models calculated the activation energies to be 82.192 and 83.35 kJ/mol, respectively. The use of bio-waste hydrochar as a catalyst in the hydrolysis of sodium borohydride in the microwave environment shows promising results in the search for metal-free catalysts.

Waste snail shells-derived mixed oxide catalyst for efficient transesterification of vegetable oil: Towards sustainable biodiesel production

This study explores the transesterification process of soybean oil for the production of biodiesel, utilizing an innovative mixed oxide catalyst obtained from discarded snail shells powder. The catalyst synthesis involved a thermal treatment at 900°C for 120 min, predominantly yielding calcium oxide (CaO). In order to evaluate its properties, we carried out a thorough characterization using various analytical techniques. The study explores the impact of crucial variables on the transesterification reaction, such as reaction time (from 30 to 150 min), methanol-to-oil ratio (from 3:1–18:1), and catalyst concentration (from 0.5% to 4% by weight). Optimal conditions emerged with a 90-min reaction time, a 12:1 methanol-to-oil ratio, and a 2% catalyst loading, yielding an impressive biodiesel conversion rate of approximately 93%. The validity of biodiesel conversion was confirmed through Fourier transform infrared spectroscopy (FTIR) and Proton Nuclear Magnetic Resonance Spectroscopy (1 H NMR). The resultant biodiesel exhibited highly favorable characteristics, including an acid value of 0.85 mg of KOH/g, a density of 886.8 kg/m3, and a viscosity of 4.6 mm2/s. These measurements align with the standards set forth in EN 14214 and ASTM D6751 regarding biodiesel quality. The utilization of waste snail shells powder as a precursor for synthesizing the mixed oxide catalyst presents a promising approach for the sustainable production of biodiesel from soybean oil, offering a sustainable and efficient approach to biofuel production.

Boosting oxygen reduction electrocatalytic performance of Cu-Nx by modulating electron structure via construction of Cu-Nx and Cu nanocluster coupling catalyst

The utilization of atom-dispersed Cu-Nx site catalysts holds significant promise as a replacement for commercial Pt/C catalyst in the context of oxygen reduction catalysts. However, practical application of these catalysts has been hindered by their insufficient catalytic activity. It is imperative to enhance the oxygen reduction reaction (ORR) catalytic activity of the Cu-Nx catalysts by manipulating electronic structure of the Cu-Nx site. This study presents the synthesis of a composite catalyst, formed by coupling Cu nanoclusters and Cu-Nx catalysts through pyrolysis of protein-Cu2+ gel followed by acid-leaching treatment. The resultant composite catalyst demonstrates superior ORR activity as compared to isolated Cu-Nx catalysts under alkaline conditions. Through density functional theory (DFT) calculations, the synergistic mechanism of the coupled Cu nanoclusters and Cu-Nx for ORR catalytic activity is elucidated. The proximity of the Cu nanoclusters (Cu4) to the central Cu atom of Cu-Nx (CuN4) in the composite catalyst causes a shift in the d-band center of the active Cu site towards the Fermi level. This shift strengthens the binding energy of O2 adsorption, reduces ORR overpotential, and combines with favorable electron transfer from Cu nanoclusters to Cu-Nx sites, thereby enhancing ORR activity. These findings contribute novel insights into the enhancement of ORR catalysis performance through the manipulation of electron structures via nano-sized metal clusters.

Subnanometric Pt-Ga alloy clusters confined within Silicalite-1 zeolite for n-hexane dehydrogenation

Dehydrogenation of light naphtha followed by catalytic cracking into high-value end products can meet the high demand in the world’s petrochemical market. In this work, at attempting synthesis of novel catalysts for hexane dehydrogenation, a series of bimetallic Pt-Ga clusters encapsulated within Silicalite-1 (S-1) catalysts were synthesized using the ligand-protected direct H2 reduction method. The reduced Pt-Ga@S-1-H catalysts comprised restricted ultra-fine Pt-Ga alloys with an average size 0.86–0.95 nm, mainly corresponding to the Pt3 clusters with coordinate number 1.5–2.1. Ga doping significantly improved the catalytic stability, depending on the Ga content, which ranged from 0.02 to 0.27 wt%. As confirmed by the XPS and EXAFS analysis, after the Ga addition, electron transfer occurred between the Pt-Ga alloys and the skeleton oxygen in zeolite, stabilizing the Pt clusters on the zeolite, thereby inhibiting the growth of Pt crystals. During the n-hexane dehydrogenation, the 0.40Pt0.04 Ga@S-1-H catalyst exhibited a hexene selectivity of 87.1 %, achieving a hexene formation rate of 101.4 molhexene∙gPt-1∙h−1 at 550 °C with a WHSV of 90 h−1. After 1000 min of reaction, this best catalyst experienced only slight deactivation with a deactivation constant of 0.066 h−1. The catalytic activity remained almost unchanged after consecutive five cycles of H2 regeneration. DFT calculation using the synchronous structural models showed that the Gibbs free energy changes (−ΔG) for the first three steps of hexane dehydrogenation over the 0.4Pt0.04 Ga@S-1-H catalyst were much lower than those obtained on the 0.4Pt/S-1-H catalyst, suggesting that the introduction of Ga energetically favored the hexane dehydrogenation.

Catalytic pyrolysis of wood dust for monophenol over macroalgal biochar-based catalyst: Effects of activation agents and atmospheres during catalyst synthesis on its performance

After introducing heteroatoms into the carbon material skeleton, the performance of carbocatalyst during catalytic pyrolysis of biomass for monophenol production is significantly improved. Algae, as a carbon source with intrinsic nitrogen content, is well-identified as a suitable raw material for preparing heteroatom-doped carbocatalyst. The present study aimed to investigate the effects of different alkaline activation agents (KOH/NaOH) and gas atmospheres (N2/CO2) during the carbonization-activation synthesis process of macroalgal biochar-based catalysts (MBBCs) on their properties and performances. Characterizations of carbocatalysts were carried out via BET and XPS analyses to investigate the porous structures and surface functional groups. Results showed that CO2, as a weakly oxidizing atmosphere, can promote the formation of porous structure of MBBCs. However, the promotion is not as strong as that of chemical activation agents (KOH/NaOH). Furthermore, KOH can promote the formation of porous structure more strongly than NaOH, but NaOH can substantially enhance the formation of surface oxygen‑nitrogen groups compared to KOH. All the MBBCs exhibited the increment of monophenols in the bio-oil obtained from catalytic pyrolysis of wood dust, especially phenol, o-cresol, and p-cresol. Amongst, the biochar-based catalyst activated with NaOH in CO2 atmosphere was the most effective one in promoting monophenols content (up to 59.46 %). Compared with the control group (without catalyst), the phenol content was increased from 5.03 % to 19.40 %. Moreover, it is found that the catalytic performance was positively correlated with the CO species percentage on the surface of MBBCs. The macroalgal biochar-based catalyst has an excellent catalytic performance, which is of great significance for achieving the complete utilization of algae and thereby improving the quality of catalytic pyrolysis products.

The regulatory role of cysteine in active phase construction of polyoxometalate-based hydrodesulfurization catalysts: Reduction, chelation, and dispersion

Polyoxometalate-based hydrodesulfurization (HDS) catalysts were modified using cysteine to construct efficient CoMoS active phase. Cysteine, characterized by chelating (–COOH, –NH2) and reducing (−SH) groups, assumed a triple role in catalyst synthesis, including reduction, chelation, and dispersion. Cysteine pre-reduced polyoxometalates to heteropoly blue, significantly increasing the catalyst sulfidation. The increased nucleophilicity of heteropoly blue enhanced their attraction to Co2+ ions, intensifying the Co-Mo bimetallic synergy. The formation of Co-chelate species delayed Co sulfidation, allowing for the concurrent sulfidation of both Co and Mo species and promoting the generation of the CoMoS active phase. Carbonaceous deposits from the high-temperature carbonization of cysteine weakened the metal-support interaction, facilitating the dispersion of the active phase. The S-CoPMo12-Cys/Al2O3 catalyst demonstrated high activity in the HDS reaction of dibenzothiophene, showcasing their potential for advanced HDS reaction.

Recent progress in understanding the nature of active sites for methanol synthesis over Cu/ZnO catalysts

Copper-zinc-alumina (Cu/ZnO/Al2O3) has been utilized as the leading catalyst for industrial methanol synthesis via hydrogenation of CO and CO2 for more than 50 years. Understanding the nature of active Zn sites at the atomic level is vital for gaining insight into the reaction mechanism and rational design of more efficient Cu/ZnO catalysts for methanol synthesis but remains greatly challenging and has been intensively debated for decades. In this mini-review, we first describe the fundamental insights obtained from well-defined model catalysts and then summarize the recent experimental evidence with respect to dynamic structural and electronic changes in the active Zn phase under realistic working conditions by in situ/operando microscopy/spectroscopy and surface site titration using probing molecules. In the following, we discuss the catalytic mechanism of diverse active structures by theoretical calculations and simulations. Therefore, the critical role of interfacial sites between metallic Cu and ZnO, especially those with oxygen defects, in methanol synthesis via CO2 hydrogenation is emphasized. Finally, we discuss the technical challenges and perspectives in understanding the origins of this Cu-ZnO synergy and rational design of next-generation Cu-based methanol synthesis catalysts.

The Pd/ZrO2 catalyst inversely loaded with various metal oxides for methanol synthesis from carbon dioxide

The selectivity and stability of catalysts for methanol synthesis from CO2 still remain to be enhanced. In this work, we synthesized a series of Pd/ZrO2 catalysts inversely loaded with various metal oxide promoters (ZnO, In2O3, and CeO2), those would partially cover Pd metal surface and form some new metal-promoter interface, to explore the nature in the performance of CO2 hydrogenation to methanol. The catalyst synthesized by this approach could limit the growth of Pd particles during the reduction and form new metal–metal oxide interfaces with different functions of CO2 hydrogenation, improving the reaction performance of Pd-ZrO2 catalysts. As a result, the ZnO-Pd/ZrO2 catalyst exhibited the highest CO2 conversion (12.0 %), methanol selectivity (95.6 %), and STY of methanol (472 gMeOHkgcat-1h−1), with excellent stability. The results of HRTEM, H2-TPR, XPS, and XAFS showed that the ZnO-Pd/ZrO2 catalyst had the typical Pd-ZnO interface with Pd2+ species after the H2 reduction, which could enhance the adsorption and activation of CO2. In addition, the in situ DRIFTS and NAP-XPS results implied that the Pd-ZnO interface significantly improved the formation of formate (HCOO*) and methoxy (H3CO*) species, which were considered to be the key intermediates of methanol generation, and thus greatly enhanced the selectivity of methanol.

One-step preparation of efficient cuprous chloride catalyst for direct synthesis of trimethoxysilane

One-step preparation of efficient cuprous chloride catalyst for direct synthesis of trimethoxysilane

Synthesis and density functional theory study of functionalized Oxazolidine-2-ones using a novel MnFe2O4@SiO2-SiO3H magnetic nanocatalyst

This study introduces MnFe2O4@SiO2-SiO3H as a novel magnetic catalyst and thoroughly investigates its structure, catalytic activity, and reusability. The synthesis of the magnetic catalyst was meticulously characterized using an array of analytical techniques. Utilizing MnFe2O4@SiO2-SiO3H, the synthesis of functionalized oxazolidine-2-ones were performed, versatile compounds widely employed in chiral auxiliaries, protecting groups, and medicinal chemistry. Remarkably, the two-step process from chalcones demonstrated one of the shortest reported pathways, highlighting the efficiency of our novel nanocatalyst. To elucidate the stability and reactivity of the synthesized products, we employed Density Functional Theory (DFT) calculations, including molecular electrostatic potential (MEP) mapping and reactivity indices such as electronegativity, electrophilic index, softness, and hardness, as well as frontier molecular orbitals (HOMO-LUMO). Furthermore, our investigations extended to the recycling capabilities of the nanocatalyst. Through a comprehensive evaluation of at least five reaction cycles, MnFe2O4@SiO2-SiO3H showcased a remarkable retention of activity (97–92 %), reaffirming its reusability and long-term potential. Our research presents MnFe2O4@SiO2-SiO3H as a highly effective and recoverable nanomagnetic catalyst for organic reactions, with demonstrated applications in synthesizing functionalized oxazolidine-2-ones. As such, our findings offer a promising alternative to traditional methods, presenting new opportunities in catalysis and materials science.

Synthesis and characterization of hydrophobic nickel catalyst supported on different oxides for continuous liquid phase catalytic exchange reaction

Hydrophobic Ni catalysts supported on three metal oxides coated with PTFE namely Ni/SiO2/PTFE, Ni/Cr2O3/PTFE, and Ni/Al2O3/PTFE were used in liquid-phase catalytic exchange (LPCE) reactions to enrich hydrogen isotope and produce deuterium oxide (heavy water). Wet impregnation method was employed to prepare the Ni/SiO2, Ni/Cr2O3, and Ni/Al2O3 before PTFE coating. The as prepared catalysts were characterized using different characterization techniques and their performances were evaluated in LPCE reaction using a continuous reactor. The performance evaluation based on the D2O yield can be ranked as Ni/Al2O3/PTFE > Ni/Cr2O3/PTFE > Ni/SiO2/PTFE > Ni/PTFE. The catalysts’ performances are strongly associated with the crystallite size, particle size, hydrophobicity, surface area, pore size, and metal-support interaction. Since isotope exchange requires a dry catalyst surface, the catalyst’s hydrophobicity plays a crucial role. In addition, the catalyst support improves the LPCE reaction efficiency, as the most efficient catalyst, Ni/Al2O3/PTFE, yielded 1220 ppm D2O, compared to 520 ppm for the benchmark catalyst, Ni/PTFE. The characterization results reveal that Ni/Al2O3/PTFE outperformed the other catalysts due to its low crystallite size (D = 23.04 nm), high hydrophobicity (WCA = 139.23°), higher surface area (16.31 m2g−1), small pores (pore size = 6.18 nm), and lowest average Ni particle size (40.89 nm).

Modulating band structure of g-C3N4 by doping oxygen to transform FeCo2O4/g-C3N4 heterojunction from type-II to S-scheme for enhancing photo-Fenton-like reaction

Constructing S-scheme heterojunctions is a highly prevalent approach in enhancing the activation efficiency of peroxymonosulfate (PMS). However, the two semiconductors that have the potential to form S-scheme heterojunction (such as FeCo2O4 and carbon nitride) typically tend to form type-II heterojunction. In this study, through oxalic acid assisted oxygen atom doping in carbon nitride, followed by the utilization of oxygen-doped carbon nitride (O-CN) as precursors in combination with cobalt chloride and iron chloride, the final synthesis of a novel composite catalyst is achieved. The introduction of oxygen atoms into the graphite carbon nitride can lead to an overall reduction in the band structure, facilitating the controlled transformation of a type-II heterojunction to an S-scheme heterojunction. This transformation is confirmed through density functional theory (DFT) calculations and electron spin resonance (ESR) tests. In the photo-Fenton-like system, the 15% FeCo2O4/Oxygen doped-C3N4 (FCOCN) catalyst demonstrated a remarkable degradation efficiency of 93.5% for tetracycline hydrochloride (TCH). This efficiency surpassed that of O-CN (47.8%) and FeCo2O4 (60.3%). Furthermore, the degradation efficiency of the 15% FCOCN catalyst was significantly higher than that of photocatalysis (2.04 times greater) and Fenton-like treatment (1.11 times greater). Remarkably, within a short period of 14min, the emerging contaminants, including sulfamethoxazole (SMX), bisphenol A (BPA), and carbamazepine (CBZ), were completely degraded. Atrazine (ATZ) showed a remarkable degradation rate of 77.1%. This study offers valuable insights into the construction of S-scheme heterojunction through the manipulation of band structure in type-II heterojunction by oxygen doping.

In situ N-doping engineered biochar catalysts for oxidation degradation of sulfadiazine via nonradical pathways: Singlet oxygen and electron transfer

Understanding the structure of non-metallic heteroatom-doped carbon catalysts and the subsequent degradation of new pollutants is crucial for designing more efficient carbon catalysts. Environmentally friendly in situ N-doped biochar catalysts were prepared for peroxymonosulfate (PMS) activation and sulfadiazine (SDZ) degradation. The acid washing process and calcination temperature of catalyst increased π-π* shake up, graphitic N percentage, specific surface area and defects, promoting the transformation of pollutant degradation mechanism from radical pathway to non-radical pathway. 100 % of the SDZ with the initial concentration of 10 mg/L was quickly degraded within 60 min using 0.2 g/L catalysts and 0.5 mM PMS. Excellent catalytic performance was attributed to singlet oxygen and electron transfer-dominated non-radical pathways. The four potential degradation pathways of SDZ were proposed, and toxicity predication indicated that overall biotoxicity of the intermediates during SDZ degradation was decreased. This research deepens our understanding of the mechanisms of non-radical pathways and guides the synthesis of carbon-based catalysts.

Synthesis of biomass nitrogen-doped catalysts and their electrocatalytic performance in fuel cells

At present, biomass materials have the characteristics of low cost, stability, and relatively high activity, which is expected to replace platinum-based (Pt) materials as cathode catalysts. In this paper, Zn, Fe-N-C catalyst materials and Fe-N-C catalyst were composited by high-temperature calcination. Their crystal and morphological structures were featured by X-ray diffraction instruments (XRD) and scanning electron microscopy (SEM). Their activity and stability to oxygen reduction were tested by an electrochemical workstation, and it was found that Zn, Fe-N-C catalyst materials had the best performance. The investigation of this paper can furnish an effective method for oxygen reduction reaction catalysts.

Deposition state of CoS significantly affects the photocatalytic H2 generation performance of CdS–CoS heterostructure

Activity and stability are two scientific issues of concern in catalyst design and synthesis. In this study, supported (CoS/CdS) and encapsulated (CdS@CoS) catalysts were synthesized with controlled variations in solvent. Remarkably, the CoS/CdS exhibited higher activity, achieving an impressive average H2 generation rate of 29.26 mmol g−1 h−1 for the optimized sample. Conversely, the CdS@CoS demonstrated superior stability, showing no significant activity decline over a 20-h period. These findings highlight the importance of the cocatalyst deposition state in affecting the photocatalytic performance of catalysts. This research provides valuable insights for the synthesis of photocatalysts.

One pot green synthesis of Biginelli reaction catalysed by bio-waste metal-free super acid lignin sulphonate

A Bio-waste metal-free super acid catalyst (BWC) has been synthesized at higher temperature and used as a catalyst for synthesis of 3,4-dihydropyrimidine-2-(1H)-ones (DHPMs) via one pot three component Biginelli reaction. The multicomponent reactions are very complex and involves more than two reagents. In the present study, sulfonated carbonaceous material called a green catalyst was utilized for three component reaction. Catalyst was synthesized from sodium lignosulfonate which is obtained from the wastage of paper-making industries from the sulfite pulping process. The synthesized green catalyst was characterized by FT-IR, Thermal Gravimetric Analysis (TGA) scanning electron microscopy (SEM), Thermal Electronic microscopy (TEM), and elemental analysis. The three component Biginelli synthesis the catalyst was optimized to 8 mol % quantity which was sufficient to complete the reaction within 1–4 hrs. The yield of reaction ranges from 70-90 %. Separation was easy and recycling ability of catalyst was also tested with good retention of catalytical activity. Catalytic activity was performed as an acid-catalyzed reaction in ethanol. The synthesis of all the compounds were confirmed by 1H NMR (Nuclear magnetic resonance), MS (Mass Spectra), FT-IR (Fourier Transform Infrared), CHNS (Carbo, Hydrogen, Nitrogen, Sulphur) analysis. The satisfactory results were obtained with good yields, shorter reaction time and simplicity in the experimental procedure. The catalysts could be recycled and reused three times without decrease in the catalytic activity significantly.

Efficient hydrogen evolution activity of NiMoP electrodeposited on stainless steel mesh

In the context of industrial water electrolysis cells, the electrocatalyst often exhibits slow kinetics in water dissociation, allowing for reduced electrocatalytic performance in the production of hydrogen through water splitting. This report presents a novel ternary NiMoP catalyst synthesis as a quick Tafel-step-decided electrocatalyst toward hydrogen evolution reaction (HER). Herein, we systematically evaluate the performance of various nickel-based catalysts when electrodeposited over the stainless-steel mesh (SSM) substrate for water electrolysis. The results reveal a diminishing trend in both the Tafel slope and overpotential in relation to the catalyst composition, following the order of Ni > NiMo > NiP > NiMoP. Consequently, NiMoP/SSM emerges as the top performer, displaying outstanding performance in terms of thermodynamics (the current density of 10mAcm−2, η10 = 239mV) and kinetics (STafel = 98.22mV·dec⁻¹ at 1.0M KOH) in water splitting. Thus, this novel ternary NiMoP catalyst with SSM, prepared through a straightforward and cost-effective synthesis method, holds great promise as a non-precious hydrogen evolution catalyst in water electrolyzing.

Mild activation of spent fluid catalytic cracking (FCC) catalysts for the pilot synthesis of zeolite a with commercial quality and excellent Co2+ removal ability

Fluid catalytic cracking (FCC) plays a pivotal role in the transformation of crude oil into fuels and bulk chemicals, crucial within petroleum refining. However, it also generates a substantial volume of hazardous spent FCC catalysts. Thus, developing an effective method to convert these hazardous spent catalysts into high-value products is essential for the sustainable advancement of the petrochemical industry. In this study, we introduce a simple, mild, and environmentally friendly activation approach for spent FCC catalysts, followed by a straightforward synthesis of zeolite A meeting commercial standards. The resulting zeolite A (referred to as SFCC-A) exhibited high crystallinity, exceptional selectivity, and efficient Co2+ removal capabilities from wastewater. Even at a solid/liquid ratio of 1/1000 g·mL−1, a removal efficiency of approximately 99 % was achieved. SFCC-A demonstrated a high adsorption capacity (180.5 mg·g−1) for Co2+ and a broad operational pH range (4–8). Furthermore, the pilot synthesis was successfully scaled up to 100 L, maintaining consistent product performance compared to lab-scale production. Additionally, we investigated the evolution of species during the activation of spent FCC catalysts using multiple characterization techniques, elucidated the phase diagram of SFCC-A and the crystallization process under optimal conditions. The combination of a simple, mild, and eco-friendly activation method with a convenient synthesis process, yielding high-value zeolite A products, transforms spent FCC catalysts into valuable resources rather than hazards.

Theoretical study of electrochemical hydrogen evolution reaction of Pt–Co diatomic sites catalyst

Hydrolytic Hydrogen is a clean hydrogen production method. To mitigate the substantial costs associated with water electrolysis, electrocatalysts are crucial in decreasing the cathodic reaction involved in hydrogen hydrolysis, specifically, the overpotential for hydrogen evolution reaction (HER). Compared to traditional catalysts and single-atom catalysts, Pt–Co diatomic sites catalyst exhibit excellent hydrogen evolution reaction activity and stability. We have established eight different structures of dual-center metal catalysts based on graphene planes. A systematic study was conducted on the catalytic performance and mechanism of these configurations, among which the structure with the best hydrogen evolution reaction activity was CoN4/PtC2N2, with a Gibbs free energy (ΔG) of 0.004 eV. Electronic structure analysis confirms that H follows the Sabatier mechanism on diatomic catalysts, and the catalyst exhibits excellent HER performance for moderate adsorption strength of H atoms. The d-band centers of Co and Pt atoms in the electrocatalyst CoN4–PtC2N2 are lower than those of a single system, indicating that the electronic effect between the CoN4 and PtC2N2 sites can enhance the inherent HER activity of the catalyst. This study expands the application scope of dual-site catalysts and provides new insights for the design and synthesis of dual-site hydrogen evolution catalysts.