Catalyst For Reaction Research Articles

GFP Chromophore Integrated Conjugated Microporous Polymers toward Bioinspired Photocatalytic CO2 Reduction to CO.

The development of highly active, durable, and low-cost metal-free catalysts for the photocatalytic CO2 reduction reaction (CO2RR) is an efficient and environmentally friendly solution to address significant problems like global warming and high energy demand. In the present study, we have demonstrated the design and synthesis of a donor-acceptor based conjugated microporous polymer (CMP), TPA-GFP, by integrating an electron donor, tris(4-ethynylphenyl)amine (TPA), with a green fluorescent protein chromophore analogue (Z)-4-(2-hydroxy-3,5-diiodobenzylidene)-1-(4-iodophenyl)-2-methyl-1H-imidazol-5(4H)-one (o-HBDI-I3) (GFP). In comparison to nondonor 1,3,5-triethynylbenzene (TEB) based TEB-GFP CMP, photocatalytic CO2 reduction using donor-acceptor based TPA-GFP CMP displays a 3-fold increment of CO production yield with a maximum CO yield of 1666 μmol g-1 at 12 h. Further, the CO selectivity increases significantly from a mere 54% in TEB-GFP to an impressive 95% in TPA-GFP. The impressive CO2 reduction efficiency and selectivity for TPA-GFP can be attributed to the efficient light-harvesting capability and facile charge separation and migration through donor-acceptor building units of the CMP. The mechanistic aspect of the photocatalytic CO2 reduction process is explored using in situ DRIFTS and DFT calculation, and a plausible photocatalytic mechanism is proposed.

Microwave-assisted synthesis of Fe–N–C catalysts using novel nitrogen precursors for proton exchange membrane fuel cells

The current study describes a facile, time-effective and cost-viable synthesis of highly efficient Fe–N–C catalysts tailored for PEMFC. In this work, three different Fe–N–C catalysts for oxygen reduction reaction (ORR) have been synthesized by pyrolyzing different organic molecules in a microwave machine. The catalytic materials have been characterized using advanced techniques such as SEM, TEM, EDS, XPS, and BET analysis to elucidate their morphological, compositional, and surface properties. The fabricated materials i.e. Fe–N–C-Urea (Fe–N–C–U), Fe–N–C-Para-Phenylene Diamine (Fe–N–C-pPD) and Fe–N–C-5-Amino-1-(4′-Aminophenyl)-1,3,3-Trimethylindane (Fe–N–C-AAT) exhibit remarkable peak power densities, reaching as high as 0.96 W cm−2, 0.77 W cm−2 and 0.90 W cm−2, respectively, at a flow rate of 0.4 L min−1 of oxygen and 0.2 L min−1 of hydrogen, keeping the temperature constant at 80 °C. The current work emphasizes the deployment of facile and rapid synthetic protocol coupled with exploiting ingenious organic molecules and avoiding the application of any solvent.

Promising urea electrosynthesis by C-N coupling on copper-based single-atom alloys

Electrochemical synthesis of urea holds a significant importance in the energy landscape, however, the lack of efficient electrocatalysts is the main bottleneck. In this study, 40 single-atom alloys (SAAs) based on Cu(100) and Cu(111) surfaces have been systematically investigated as electrocatalysts for CO2 and N2 co-reduction to produce urea utilizing first-principles calculations. A promising single N and C coupling pathway is uncovered on Cu-based SAAs, besides conventional NCON, CO2, COOH, and CO pathways. CuHf(100) displays a high efficiency in N-N decomposition, C-N coupling, and low reaction limiting potential. Furthermore, CuHf(100) and CuSc(100) have been identified as superior electrocatalysts for efficient urea electrosynthesis. This work provides potential reaction mechanisms with specific single N species, but also a universal strategy for the surface engineering of transition metal-based catalysts in electrocatalytic urea synthesis reactions.

Novel Insight into the Synergistic Mechanism for Pd and Rh Promoting the Hydro-Defluorination of 4-Fluorophenol over Bimetallic Rh-Pd/C Catalysts.

This study explores the synergistic effect between the Rh and Pd of bimetallic Rh-Pd/C catalysts for the catalytic hydro-defluorination (HDF) of 4-fluorophenol (4-FP). It was found that 4-FP could not be efficiently hydro-defluorinated over 6% Pd/C and 6% Rh/C due to the inherent properties of Pd and Rh species in the dissociation of H2 and the activation of C-F bonds. Compared with 6% Pd/C and 6% Rh/C, bimetallic Rh-Pd/C catalysts, especially 1% Rh-5% Pd/C, exhibited much higher catalytic activity in the HDF of 4-FP, suggesting that the synergistic effect between the Rh and Pd of the catalyst was much more positive. Catalyst characterizations (BET, XRD, TEM, and XPS) were introduced to clarify the mechanism for the synergistic effect between the Rh and Pd of the catalyst in the HDF reaction and revealed that it was mainly attributed to the bifunctional mechanism: Pd species were favorable for the dissociation of H2, and Rh species were beneficial to the activation of C-F bonds in the HDF reaction. Meanwhile, the interaction between Rh and Pd species enabled Rh and Pd to exhibit a more positive synergistic effect, which promoted the migration of atomic H* from Pd to Rh species and thus enhanced the HDF of 4-FP. Furthermore, 1% Rh-5% Pd/C prepared using 20-40 equiv NaBH4 exhibited the best performance in the catalytic HDF of 4-FP. Catalysis characterizations suggested that appropriate Rh3+/Rh0 and Pd2+/Pd0 ratios were beneficial to the dissociation of H2 and the activation of C-F bonds, which caused the more positive synergistic effect between the Rh and Pd of Rh-Pd/C in the HDF reaction. This work offers a valuable strategy for enhancing the performance of catalytic HDF catalysts via promoting synergistic effects.

Chemical Epitaxy of Iridium Oxide on Tin Oxide Enhances Stability of Supported OER Catalyst.

Significantly reducing the iridium content in oxygen evolution reaction (OER) catalysts while maintaining high electrocatalytic activity and stability is a key priority in the development of large-scale proton exchange membrane (PEM) electrolyzers. In practical catalysts, this is usually achieved by depositing thin layers of iridium oxide on a dimensionally stable metal oxide support material that reduces the volumetric packing density of iridium in the electrode assembly. By comparing two support materials with different structure types, it is shown that the chemical nature of the metal oxide support can have a strong influence on the crystallization of the iridium oxide phase and the direction of crystal growth. Epitaxial growth of crystalline IrO2 is achieved on the isostructural support material SnO2, both of which have a rutile structure with very similar lattice constants. Crystallization of amorphous IrOx on an SnO2 substrate results in interconnected, ultrasmall IrO2 crystallites that grow along the surface and are firmly anchored to the substrate. Thereby, the IrO2 phase enables excellent conductivity and remarkable stability of the catalyst at higher overpotentials and current densities at a very low Ir content of only 14 at%. The chemical epitaxy described here opens new horizons for the optimization of conductivity, activity and stability of electrocatalysts and the development of other epitaxial materials systems.

Tracking Chain Populations and Branching Structure during Polyethylene Deconstruction Processes.

Catalytic deconstruction has emerged as a promising solution to valorize polyethylene (PE) waste into valuable products, such as oils, fuels, surfactants, and lubricants. Unfortunately, commercialization has been hampered by inadequate optimization of PE deconstruction due to an inability to either truly characterize the polymer transformations or adjust catalytic conditions to match the ever-evolving product distribution and associated property changes. To address these challenges, a detailed analysis of molar mass distributions and thermal characterization was developed herein and applied to low-density polyethylene (LDPE) deconstruction to enable more thorough identification of polymer chain characteristics within the solids (e.g., changes in molar mass or branching structure). For example, LDPE hydrocracking exhibited comparable rates of polymer chain isomerization and C-C bond scission, and the solids generated possessed a broadened molar mass distribution with a disappearance of a significant fraction of highly linear segments, indicating polymer-structure-dependent interactions with the catalyst. Solids analysis from pyrolysis yielded starkly different results, as the resulting solids were devoid of unreacted polymer chains and had a narrowed molar mass distribution even at short times (e.g., 0.2 h). By tracking the polymeric deconstruction behavior as a function of reaction type, time, and catalyst design, we mapped critical pathways toward PE valorization.

Surface‐Segregated IrCo Nanoparticles on CoO Nanosheets with Ultralow Ir Loading for Efficient Acidic Water Splitting

AbstractIrO2 is the benchmark catalyst for acidic oxygen evolution reaction (OER), however, the high cost and low earth abundance hinder its large‐scale application. Herein, surface‐segregated IrCo nanoparticles on CoO nanosheets with a strong electronic interaction are synthesized through the ion exchange‐pyrolysis method. The resulting IrCo−CoO heterostructures, containing an ultra‐low Ir content of 4.73 wt %, demonstrate exceptional performance in the acidic OER. The catalyst exhibits a low overpotential of 270 mV at a current density of 10 mA cm−2 and remarkable stability, with noticeable activity decay observed only after 140 hours of continuous operation. These results surpass most reported Ir‐based electrocatalysts. Specifically, the mass activity at the overpotential of 300 mV for the IrCo−CoO catalyst reaches 124.52 mA mgIr−1, which is 20 times higher than that of commercial IrO2. Furthermore, we constructed a home‐made overall water splitting cell utilizing IrCo−CoO heterostructures as both anode and cathode electrodes, achieving a current density of 10 mA cm‐−2 at a voltage of 1.51 V. Our findings present a promising strategy for designing high‐efficient catalysts with significantly reduced noble metals loading.

Preparation of a chiral hyperbranched polymer based on cinchona alkaloids and investigation of its catalytic activity in asymmetric reactions.

Cinchona alkaloid-derived sulfonamides and ester dimers containing chiral hyperbranched polymers have been successfully synthesized and applied as catalysts in asymmetric reactions. Several hyperbranched polymers derived from cinchona alkaloids, incorporating sulfonamides and esters, were synthesized through Mizoroki-Heck coupling polymerization. These polymers were subsequently applied in enantioselective Michael addition reactions. As the prepared polymers are not soluble in frequently used organic solvents, they act as efficient catalysts in the enantioselective reaction of β-ketoesters to nitroolefins, achieving up to 99% enantioselectivity with good yields. The insoluble property allows them to better satisfy "green chemistry" requirements and be used several times without losing the enantioselectivity.

Ag-Cu2O Supported Biomass-Derived rGO for Catalyzing Suzuki-Miyaura Cross-Coupling.

The search for cost-effective, efficient, and ecofriendly heterogeneous catalysts for the Suzuki-Miyaura reaction is crucial due to challenges with expensive, toxic homogeneous catalysts. This study centrally aims at crafting a pioneering green catalyst by adorning reduced graphene oxide (rGO), sourced from basil seeds (Ocimum basilicum L.), with an Ag-Cu2O composite structure. Comprehensive characterization of the Ag-Cu2O/rGO nanocomposite was conducted through FTIR, SEM, hHR-TEM, EDS, XPS, XRD, TGA, and N2 adsorption/desorption analyses. Results showed that nanosized Ag-Cu2O particles were partially integrated into rGO sheets derived from basil seeds, acting as active species for oxidative addition with aryl halides in the SMR. The catalytic efficacy of this robust nanocatalyst was assessed in Suzuki-Miyaura cross-coupling reactions, targeting the synthesis of biaryls employing various aryl halides and aryl boronic acids. The findings underscore that the Ag-Cu2O/rGO nanocatalyst manifests rapid reaction kinetics (15 min) alongside commendable yields (99%). The Ag-Cu2O/rGO demonstrates impressive recyclability, maintaining catalytic efficiency over four cycles. Utilizing it as a green substrate for metal loading highlights its potential, offering well-defined coordination sites. This approach facilitates stable heterogeneous catalyst fabrication, crucial for significant bond formations. Notable features include broad applicability, exceptional functional tolerance, scalability, and practicality. Moreover, it holds promise for automating safe processes and enabling efficient late-stage functionalization of complex molecules with moderate to high efficiency, presenting promising prospects for various applications in chemical synthesis.

Mechanical-energy-driven HCHO purification with lattice distortion engineering and surface grafting

Formaldehyde (HCHO) is a typical indoor air pollutant with high toxicity and wide distribution. It is of great significance to use clean energy for efficient catalytic oxidation of HCHO. In this work, Fe-doped bismuth titanate (Bi4Ti3O12) nanosheets with polyethyleneimine (PEI) grafting were prepared, exhibiting a remarkable complete elimination of HCHO under ultrasonic vibration. Piezocatalytic mechanism analysis revealed that Fe3+ doping induced lattice distortion and accelerated the transfer of electrons through valence change. Additionally, the abundant amino groups in PEI efficiently gathered formaldehyde molecules on the surface of the catalysts for next catalytic reaction as well as accelerate the separation of carriers by trapping holes as strong electron donors. It showed an effective strategy for degrading organic pollutants in the air with adsorption-enhanced piezocatalysts driven by mechanical energy.

One-Pot Preparation of Nitro-Functionalized Bimetallic UiO-66(Zr-Hf) with Hierarchical Porosity for Oxidative Desulfurization Performance.

Preparation of multifunctional metal-organic frameworks (MOFs) offers new opportunities to obtain ultrahigh synergistic catalytic performance for heterogeneous reactions; however, the application of a one-pot method for preparing multifunctional MOFs remains challenging. Herein, we develop a one-pot green route for synthesizing bimetallic nitro-functionalized UiO-66(Zr-Hf)-NO2 with hierarchical porosity under solvent-free conditions. The optimal UiO-66(Zr-Hf0.6)-NO2 shows an ultrahigh enhancement of oxidative desulfurization (ODS) efficiency to oxidize sulfur compounds (1000 ppm sulfur) in a model fuel at 40 °C within 12 min due to the introduction of more active Hf sites in the nodes, the increased Lewis acidity of Zr/Hf-O nodes by the electron-withdrawing NO2 group, and the enhanced diffusion rates by the mesopores. The turnover frequency (TOF) over UiO-66(Zr-Hf0.6)-NO2 at 40 or 50 °C reaches 145.3 or 217.0 h-1 that surpasses the TOF of most reported MOF-based catalysts in the ODS reaction. Quenching and electron paramagnetic resonance experiments confirm that the formed Hf-OH on the Zr/Hf-O nodes can easily decompose the oxidant (H2O2) for generating a Hf-OOH-active intermediate and dominate the ODS efficiency. This contribution provides a one-pot solvent-free avenue to synthesize multifunctional MOFs for enhancing their catalytic activities for targeted applications.

Heteroatom-Doped Defects Anchoring Nano-Pt for High-Stability and Low-Humidity Proton Exchange Membrane Fuel Cell.

To meet the ever-increasing demand of proton exchange membrane fuel cell (PEMFC), it is necessary to carry out structure optimization for low-cost and high-stability oxygen reduction reaction (ORR) catalysts. Herein, a zeolitic imidazolate framework (ZIF)-derived carbon material with a mass of heteroatoms and defects is developed and serves as advanced support for nano-Pt-based ORR catalysts. This unique structure enhances the interaction between nano-Pt and support, leading to higher ORR intrinsic activity. During fuel cell applications, it demonstrates impressive water-retaining capacity and electrochemical stability. Under H2-O2 supply without cathode humidification, this catalyst achieves high mass activity of 0.475 A mgPt -1, with only 7.4% attenuation in maximum power density after 20 000 cycles of accelerated durability test, highlighting its remarkable potential for fuel cell applications. Physicochemical characterization and theoretical simulation reveal the crucial anchoring effect of heteroatom-doped defects to nano-Pt, providing valuable insights for further ORR catalyst design and PEMFC applications.

Synthesis of 3-methyl-3-buten-1-ol by supercritical CO2 in coordination with HZSM-5-catalyzed formaldehyde-isobutene Prins reaction.

The reaction solvent and catalyst play essential roles in the Prins reaction for the synthesis of 3-methyl-3-buten-1-ol (MBO) from formaldehyde and isobutene. The reactivity of the solid base-catalyzed Prins condensation reaction by formaldehyde and isobutene in supercritical CO2 was investigated using CsH2PO4-modified HZSM-5. We found that the alkaline sites of the alkali-loaded catalyst could extract the α-H on isobutene to generate olefin carbon-negative ions, while the supercritical CO2 with weak Lewis acidity could activate formaldehyde to carbon-positive ions, which can combine more easily with carbon-negative isobutene to react, thus improving the reactivity of the reaction system.

Liquefaction optimization of grape pulp using response surface methodology for biopolyol production and bio-based polyurethane foam synthesis.

Both environmental and economic disadvantages of using petroleum-based products have been forcing researchers to work on environmentally friendly, sustainable, and economical alternatives. The purpose of this study is to optimize the solvothermal liquefaction process of grape pomace using response surface methodology coupled with a central composite design. After investigating the physicochemical properties of the liquified products (biopolyol) in detail, a bio-based rigid polyurethane foam (RPUF) was synthesized and characterized. The hydroxyl and acid numbers and viscosity values of all the biopolyols were analyzed. According to variance analysis results (%95 confidence range), both the reaction temperature and catalyst loading were determined as significant parameters on the liquefaction yield (LY). The model was validated experimentally in the following reaction conditions: 4.25% catalyst loading, 50 min reaction time, and 165 °C reaction temperature, which yields an LY of 81.3%. The biopolyols produced by the validation experiment display similar characteristics (hydroxyl number: 470.5 mg KOH/g; acid number: 2.31 mg KOH/g; viscosity: 1785 cP at 25 °C) to those of commercial polyols widely preferred in the production of polyurethane foam. The physicochemical properties of bio-based foam obtained from the biopolyol were determined and the thermal conductivity, closed-cell content, apparent density, and compressive strength values of bio-based RPUF were 31.3 mW/m·K, 71.1%, 33.4 kg/m3, and 105.3 kPa, respectively.

Exploration of green catalytic Hantzsch process for synthesis of polyhydroquinoline derivatives and their in silico & in vitro evaluation as anti-tubercular agents

Polyhydroquinolines (PHQ) were long known for various pharmacological activities and numerous methods were reported for their synthesis by using different reaction conditions and catalysts. An attempt has been made to synthesize PHQs by following the environmental friendly green chemical approaches by using reusable and recyclable catalyst and solvent materials. Twelve compounds (2A-2L) were synthesized with varied substitutions on the aromatic ring by following the Hantzsch one-pot approach with bleaching earth clay and polyethylene glycol. Use of novel reaction conditions has improved the yield and drastically reduced the time required for the completion of the reaction. The DFT analysis revealed the structural features and the stability of the compound, and later the compounds were subjected to molecular docking against two key proteins of the M. tuberculosis H37 Ra InhA and DprE1. It was found that few of the compounds showed excellent binding interactions compared to the co-crystalized ligand. Later, all the synthesized compounds were subjected to the in vitro antimycobacterial activity using the Kirby-Bauer disk diffusion method, MICs were calculated by REMA assay and the hemolytic assay was performed to check cytotoxicity. Compounds 2K and 2E were found to show better inhibitory activity than the standard rifampin. The antimycobacterial activity of the PHQ compounds might be due to the interaction of the InhA and DprE1, which can be correlated positively and supported by the structural features and the in silico interaction data. Parallelly, molecular dynamic simulation studies were carried out with ligand 2K for the time frame of 100 ns against both targets InhA and DprE1 revealing the formation of stable complexes which further validate the ligand 2K as a potential lead molecule for further studies. The compounds can be further subjected to lead optimization for improved activity.

Tailored Engineering of Layered Double Hydroxide Catalysts for Biomass Valorization: A Way Towards Waste to Wealth.

Layered double hydroxides (LDH) have significant attention in recent times due to their unique characteristic properties, including layered structure, variable compositions, tunable acidity and basicity, memory effect, and their ability to transform into various kinds of catalysts, which make them desirable for various types of catalytic applications, such as electrocatalysis, photocatalysis, and thermocatalysis. In addition, the upcycling of lignocellulose biomass and its derived compounds has emerged as a promising strategy for the synthesis of valuable products and fine chemicals. The current review focuses on recent advancements in LDH-based catalysts for biomass conversion reactions. Specifically, this review highlights the structural features and advantages of LDH and LDH-derived catalysts for biomass conversion reactions, followed by a detailed summary of the different synthesis methods and different strategies used to tailor their properties. Subsequently, LDH-based catalysts for hydrogenation, oxidation, coupling, and isomerization reactions of biomass-derived molecules are critically summarized in a very detailed manner. The review concludes with a discussion on future research directions in this field which anticipates that further exploration of LDH-based catalysts and integration of cutting-edge technologies into biomass conversion reactions hold promise for addressing future energy challenges, potentially leading to a carbon-neutral or carbon-positive future.

Electronic Oxide-Metal Strong Interactions (EOMSI) Localized at CeOx-Ag Interface.

Electronic oxide-metal strong interactions (EOMSI) refer to the electronic oxide-metal interactions (EOMI) between oxide adlayers and underlying metal substrate that is strong enough to stabilize supported oxide adlayers in a low-oxidation state, which individually is not stable under an ambient condition, from high temperature oxidation in air to a certain extent. Herein we report the deposition and electronic structure of CeOx adlayers on capping ligand-free cubic Ag nanocrystals, i.e., CeOx/Ag inverse catalysts. The EOMI occur via the charge transfer from Ag substrate to CeOx adlayers in the CeOx/Ag inverse catalyst, and the EOMSI are observed in the CeOx/Ag inverse catalyst with the average thickness of CeOx adlayers about 0.9 nm to exclusively form Ce2O3 adlayers stable against oxidation at 400 °C. As the thickness of CeOx adlayers increases, ceria adlayers with oxygen vacancies (CeO2-x) emerge and grow in the CeOx/Ag inverse catalysts, and the Ce3+/Ce4+ ratio decreases. Catalytic performance of CeOx/Ag inverse catalysts in the CO oxidation reaction is closely linked with the thickness and electronic structure of CeOx adlayers. These results demonstrate that the EOMSI and EOMI in the oxide/metal inverse catalysts are localized at the oxide-metal interface and sensitively vary with the thickness of oxide adlayers, offering a strategy of thickness engineering to tune electronic structures of oxide adlayers in oxide/metal inverse catalysts.

Atomically Engineered Defect-Rich Palladium Metallene for High-Performance Alkaline Oxygen Reduction Electrocatalysis.

Defect engineering is a key chemical tool to modulate the electronic structure and reactivity of nanostructured catalysts. Here, it is reported how targeted introduction of defect sites in a 2D palladium metallene nanostructure results in a highly active catalyst for the alkaline oxygen reduction reaction (ORR). A defect-rich WOx and MoOx modified Pd metallene (denoted: D-Pd M) is synthesized by a facile and scalable approach. Detailed structural analyses reveal the presence of three distinct atomic-level defects, that are pores, concave surfaces, and surface-anchored individual WOx and MoOx sites. Mechanistic studies reveal that these defects result in excellent catalytic ORR activity (half-wave potential 0.93V vs. RHE, mass activity 1.3AmgPd-1 at 0.9 V vs. RHE), outperforming the commercial references Pt/C and Pd/C by factors of ≈7 and ≈4, respectively. The practical usage of the compound is demonstrated by integration into a custom-built Zn-air battery. At low D-Pd M loading (26µgPdcm-2), the system achieves high specific capacity (809mAhgZn -1) and shows excellent discharge potential stability. This study therefore provides a blueprint for the molecular design of defect sites in 2D metallene nanostructures for advanced energy technology applications.

Defect engineering in SnO2 catalysts for the organic oxidation reaction

Defect engineering in metal oxides is an effective approach for improving advanced oxidation processes. Herein, we report that regulating the defect types present on SnO2 enables deconvolution of their distinct effects on organic oxidation. Nitrogen annealing created E′δ center and non-bridging oxygen hole center (NBOHC) defects, while optimum hydrogenation introduced oxygen vacancies, significantly enhancing catalytic oxidation performance. Based on spectroscopic analysis, extended hydrogenation times passivated NBOHCs and formed new types of defects, such as electrons trapped in oxygen vacancies, which are less catalytically active in comparison with NBOHCs. DFT indicated that oxygen vacancies lower the energy barrier for oxygen activation as well as activation of the C-H bonds in formic acid, corroborating the experimental results of enhanced catalytic activity in samples with optimized defect concentrations. The current work advances understanding of the roles different defects play in enhancing organic oxidation in the ongoing search for efficient materials for oxidation reactions.

Effect of transition metals (Ni and Co) in the methanol oxidation reaction electrocatalytic activity on Mo2C/MWCNT

The direct methanol fuel cells still recognize Pt and Pd as efficient catalysts for the methanol oxidation reaction (MOR). Our previous study demonstrated the high activity and stability of the Mo2C/MWCNT catalyst for electrocatalytic MOR. To further enhance the performance of Mo2C/MWCNT, the second metals (Ni and Co) are introduced onto Mo2C/MWCNT. It is found that Ni-Mo2C/MWCNT exhibits the highest electrocatalytic MOR activity, with a current density of 192 mA cm−2 in 1 mol/L(M) KOH + 1 M CH3OH electrolyte at 0.6 V (vs. Hg/HgO). Additionally, the stability of Mo2C/MWCNT significantly improves after Ni doping (85.61 % vs. 76.19 %). Characterization results reveal a strong interaction between Ni species and Mo2C, with some Ni ions doping into Mo2C. Furthermore, the Ni-Mo2C nanoparticles are evenly dispersed on MWCNT, with nanoparticle sizes ranging from 5 to 10 nm. DFT results indicate a charge transfer from Mo2C to Ni, resulting in the shift of the d-band center of the surface away from the Fermi level. Moreover, the interface charge transfer resistances of Ni- Mo2C/MWCNT significantly decreased (7.2 vs. 20.0 Ω). As a result, the electrocatalytic MOR activity on Ni- Mo2C/MWCNT improved compared to Mo2C/MWCNT.