Bimetallic Carbide Research Articles

Revealing the Potential of Bimetallic Carbide Catalysts for Upgrading Biomass‐derived Bio‐Oil: A First Principles‐Based Investigation Using Representative Bio‐oil Constituents

Bimetallic carbides, especially based on molybdenum carbide, proved to be a promising hydrodeoxygenation (HDO) catalyst, with enhanced selectivity towards C – O bonds cleavage. However, catalysts are generally investigated using limited model components derived from only one of the biopolymers in biomass (either lignin or carbohydrates), therefore, HDO of raw biomass‐derived bio‐oil still remains a challenge, as it contains molecules of different functionalities. This paper presents a systematic comparison of the monometallic carbide, Mo2C, with the novel bimetallic carbide incorporating W using representative bio‐oil components of different functionalities and derived from different bio‐polymers components of biomass. We employed quantum mechanical investigation to reveal that the W‐doped Mo2C carbide (MoWC) catalyst with increased oxophilicity, owing to tungsten incorporation, can perform HDO of real bio‐oil more effectively in comparison to its monometallic counterpart (Mo2C) using six substrates representing different components of bio‐oil. We showed MoWC can selectively cleave both single/double (C – O/C = O) bonds with similar barriers in comparison to Mo2C which can only selectively cleave single C – O bonds. This observation was consistent for 5‐HMF, Acetic acid, and Methyl Glyoxal. We also showed that MoWC outperforms its metallic counterpart Mo2C in the HDO for aromatic and carbohydrate components.

Enhancing sulfamerazine degradation via peroxymonosulfate with Fe-doped Mo2C materials: Catalytic performance and mechanistic insights

Sulfonamide antibiotics are a common group of drugs that have the potential to induce the generation of resistance genes even at low concentrations. Herein, a novel Fe3Mo3C/Mo2C/Mo composite (Fe-Mo2C-1.0) was prepared by modifying the synthesis process of Fe-doped Mo2C and used to activate peroxymonosulfate (PMS) to degrade sulfamerazine (SMR). The optimal performance catalyst was obtained at Fe/Mo = 1.0 and a calcination temperature of 900 ℃. Fe-Mo2C-1.0 achieved 98.8 % SMR removal in 20 min, which was 4.5 and 44.3 times higher than that of Fe-Mo2C-0.5/PMS and Mo2C/PMS systems, respectively. In Fe-Mo2C-1.0, multiple low-valent forms of the element Mo, including Mo, Mo(II) and Mo(IV), which are highly reductive, participated in and contributed to the regeneration of Fe(II). The proportion of Fe(II) on the surface of Fe-Mo2C-1.0 before and after the reaction was maintained at a stable level. In addition, the high Fe content and sp2 hybridized carbon in Fe-Mo2C-1.0 promoted the role of mediated electron transfer during catalysis process. Electrochemical characterization indicated that Fe-Mo2C-1.0 had better redox properties, smaller electron transfer resistance and a faster corrosion rate than Fe-Mo2C-0.5 and Mo2C. Other SMR oxidation mechanisms included SO4∙-, O2∙- and 1O2, with 1O2 contributing the most. Finally, three possible degradation pathways of SMR were proposed. This work provided thoughts on the synthesis of Fe/Mo bimetallic carbide catalysts as well as reference for the removal of SMR by PMS activation.

Bimetallic carbide armored by nitrogen-doped carbon for oxygen evolution reaction and wastewater treatment

Continuous advancements in renewable energy-based hydrogen generation technologies necessitate the need for highly effective electrocatalysts for overall water splitting (OWS). In this study, wedeveloped a new core-shell bimetallic carbide encapsulated in seaweed derived nitrogen-doped graphitic carbon nanosheets (FeMoC@NC).The FeMoC@NC electrocatalyst exhibited an ordered mesoporous structure, excellent connectivity and higher active site exposure. As compared to the various electrocatalysts studied in the present investigations, the FeMoC@NC showed excellent OER activity in both alkaline and acidic environments, where the attained overpotentials are 320 mV and 246 mV at 10 mA/cm2 in 1 M KOH and 0.5 M H2SO4 electrolytes, respectively. Moreover, the as-developed FeMoC@NC electocatalyst exhibited exceptional durability and stability. For measuring the OWS activity, the electrodes fabricated as FeMoC@NC||PtC exhibits a low cell voltage of 1.76 V to achieve the current density of 10 mA/cm2. The structure of the catalyst promotes active site exposure, modulates electronic configurations, facilitates efficient electron transfer and mass diffusion, and collectively contributing to the observed enhancement in OER activity. Furthermore, the possibilities of as-developed catalyst materials in environmental remediation was assessed through the sonocatalytic degradation of the Rhodamine B (RhB) dye. The FeMoC@C catalyst displayed efficient sonocatalytic activity via eliminating 82.8 % of RhB within a 2 h treatment period. This work contributes to the advancement of efficient sustainable catalysts for water splitting, wastewater remediation, and bio-waste recycling.

High-Performance Bimetallic Electrocatalysts for Hydrogen Evolution Reaction Using N-Doped Graphene-Supported N-Co6Mo6C.

Hydrogen has garnered considerable attention as a promising energy source for addressing contemporary environmental degradation and energy scarcity challenges. Electrocatalytic water splitting for hydrogen production has emerged as an environmentally friendly and versatile method, offering high purity. However, the development of cost-effective electrocatalytic catalysts using abundant and inexpensive materials is crucial. In this study, we successfully synthesized nitrogen-doped Co6Mo6C supported on nitrogen-doped graphene (N-Co6Mo6C/NC). The catalyst exhibited high performance and durability in alkaline electrolytes (1.0 M KOH) for hydrogen evolution, showcasing an overpotential of 185 mV at a current density of 100 mA cm-2 and a Tafel slope of 80 mV dec-1. These findings present a novel avenue for the fabrication of efficient bimetallic carbide catalysts.

Co-Co6Mo6C2 heterostructure grown on carbon nanofibers as tri-functional electrocatalyst for overall water splitting and rechargeable Zn-air batteries

The advancement of cost-effective and efficient electrocatalysts for the hydrogen evolution reaction (HER), oxygen evolution reaction (OER), and oxygen reduction reaction (ORR) is crucial for the progress of clean energy conversion and storage technologies. In this work, cobalt (Co) and cobalt-molybdenum (Mo) bimetallic carbide (Co6Mo6C2) heterostructure grown on carbon nanofibers (denoted as Co-Co6Mo6C2/CNFs) as tri-functional electrocatalyst were prepared by a four-step method. Benefiting from the electronic structure modulation between the heterostructure to improve the catalytic activity, Co-Co6Mo6C2/CNFs exhibits high catalytic activity for HER (91 mV @ 10 mA cm−2), OER (293 mV @ 10 mA cm−2) and ORR (E1/2=0.80 V). Moreover, Co-Co6Mo6C2/CNFs assembled overall water splitting electrolyzer achieves a current density of 10 mA cm−2 with a battery voltage of only 1.70 V and has long-term durability. Zn-air batteries (ZABs) based on Co-Co6Mo6C2/CNFs has a power density of 156.6 mW cm−2 with good stability. This study contributes to the development of inexpensive and efficient transition metal-based multifunctional electrocatalysts.

Interface engineering strategy in bimetallic carbide and cobalt nanoparticles encapsulated in N-doped carbon nanotubes for excellent microwave absorption

In this paper, bimetallic Zn/Co zeolitic imidazole frameworks (Zn/Co-ZIFs) with various Zn/Co ratios have been successfully synthesized via a facile coprecipitation method, and then were converted into a series of N-doped bamboo-like carbon nanotubes (CNTs) encapsulated in Co nanoparticles with the aid of dicyandiamide after an annealing process. Results show that when the Zn/Co ratios in the Zn/Co-ZIF are 2:1 and 1:2, the morphology of ZIFs is hexagonal-star-like shape while it presents rod-like shape at the Zn/Co ratio of 1:1. The corresponding derivatives of these ZIFs after carbonization are identified as Co3ZnC/Co@CNTs, Co@CNTs-12, and Co@CNTs-11, and their microwave absorption performances are investigated at the same time. Among these as-synthesized composites, Co3ZnC/Co@CNTs exhibits the best microwave absorption behavior with a minimum reflection loss (RLmin) of −65.34 dB and an effective absorption bandwidth (EAB) of 5.35 GHz at a low filler content of 15 wt% and a thickness of 2.2 mm. Moreover, using CST to analyze Co3ZnC/Co@CNTs the radar cross section (RCS) was simulated, and the reduction value of RCS was −31.95 dB m2, and effective absorption can achieve full angle coverage. The outstanding microwave absorption capabilities of Co3ZnC/Co@CNTs can be credited to the effective impedance matching, robust interface polarization, and significant conduction loss. This paper also provides a strategy for strengthening the microwave absorption ability of absorbers through the interface engineering.

Practice of Ecological Aesthetics in Green Production of Bimetallic Carbide Catalyst for Oxygen Reduction Reaction: Integrating Technological Development with Ecological Protection

This work summarizes the disciplinary connotation of ecological aesthetics, discusses the social and philosophical background of the origination of ecological aesthetics, and applies ecological aesthetics to the research on the production processes of catalytic materials. It is found that compared with conventional chemical processes, catalytic materials synthesized using green chemical processes that conform to ecological aesthetics have advantages in raw material cost, energy consumption, environmental protection, operational complexity, and product performance. Based on this, it is proposed that, as green chemical processes develop to a certain extent, they will unify anthropocentrism and ecocentrism, and meet both human needs and ecological protection requirements. The mentioned green chemical processes adopt biomass lotus leaf stems as a carbon source to produce non-noble metal bimetallic carbide (C19Cr7Mo24)-based catalysts for oxygen reduction reaction (ORR). Its initial half-wave potential (E1/2) for catalyzing ORR in an alkaline medium is 0.903 V, the E1/2 retention rate after 50,000 cycles is 98.9%, and its peak power density in H2/O2 fuel cell reaches 1.47 W cm−2, making it one of the most active non-noble metal catalysts for ORR reported so far; its stability is unparalleled.

Ultra-wideband electromagnetic wave absorption property with bimetallic Co6W6C/carbon

Binary dielectric materials, particularly carbide/carbon composites, have garnered considerable attention for their promising electromagnetic wave (EMW) absorption property. In this work, bimetallic carbide and carbon composite (Co6W6C/C) was successfully prepared through hydrothermal method and pyrolysis process. Characterization results reveal the growth of Co6W6C nanoparticles on two-dimensional carbon nanosheets. The mass ratio of glucose (C6H12O6) to Co6W6C was found to significantly impact the EMW absorption performance. When 150 mg C6H12O6 and 100 mg CoWO4 were added, the CWCC-2 composite exhibited an ultra-high effective absorption bandwidth of 7.49 GHz (10.51–18 GHz). In the far-domain circumstance, the highest radar cross-section acreage reached 21.24 dB m2. The exceptional EMW absorption performance can be attributed to the synergistic effects of impedance matching, electrical losses, and magnetic losses. The Co6W6C/carbon composite, synthesized through a facile approach, showcases a broad electromagnetic wave absorption bandwidth, paving the way for a breakthrough in materials science with wide-band and high-efficiency absorption capabilities.

Synthesis of Nickel–Tungsten Bimetallic Carbide Nanoparticles for the Hydrodeoxygenation of Benzofuran

Synthesis of Nickel–Tungsten Bimetallic Carbide Nanoparticles for the Hydrodeoxygenation of Benzofuran

Nitrogen- and fluorine-doped bimetallic carbide as active and stable oxygen reduction reaction electrocatalyst

Nitrogen- and fluorine-doped bimetallic carbide composites with graphite matrix (abbreviated as C19Cr7Mo24/NG and C19Cr7Mo24/FG) are synthesized through carbonization at 1300 °C. The C19Cr7Mo24/NG displays an initial half-wave potential (E1/2) of 0.873 V and suffers merely 3 mV decrease in E1/2 within 60,000 CV cycles for oxygen reduction reaction (ORR) in alkaline media. A H2/O2 fuel cell testing system using the C19Cr7Mo24/NG as cathode maintains 95.9% of the initial peak power density (1.08 W cm−2) within 60,000 cycles. The C19Cr7Mo24/FG shows higher ORR activity than the C19Cr7Mo24/NG. The positive and negative charge centers caused by the N or F dopants are the critical reasons to their high activities. While F and bimetallic carbide more favor electron transfer respectively than the N and monometallic carbide. Their excellent stabilities originate from interactions among atoms due to electron transfer and the intrinsic chemical inertness of graphite and bimetallic carbides.

Dual template-derived 3D porous Co6Mo6C2/Mo2C@NC framework for electromagnetic wave response and multifunctional applications

The swift advancement of electronics technology has led to a burgeoning interest in multifunctionalizing electromagnetic wave (EMW) absorption materials as a prospective avenue for future development. However, the effective integration of diverse functions within a single material continues to present challenges. This work successfully fabricated a three-dimensional (3D) porous Co6Mo6C2/Mo2C@NC framework with carbon microspheres through uncomplicated freeze-drying and high-temperature pyrolysis techniques. The resultant magnetic bimetallic carbide (Co6Mo6C2 and Mo2C) nanoparticles are uniformly and densely embedded within the carbon layer, facilitated jointly by a rigid template (molybdenum salt) and a flexible template (glucose), thus realizing an exceptional dual loss mechanism involving dielectric and magnetic components. The establishment of the 3D porous conductive network enhances EMW absorption through multiple reflections and scattering mechanisms. Impressively, the Co6Mo6C2/Mo2C@NC framework attains remarkable EMW absorption characteristics with ultralightweight (0.1567 g cm–3), ultrathin matching thickness (1.7 mm), and robust absorption (reflection loss RL value of –65.89 dB). Furthermore, it achieves a noteworthy effective absorption bandwidth (EAB, RL ≤ –10 dB) spanning 6.4 GHz, ensuring complete absorption of 100 % within the X band (8–12 GHz) at a matching thickness of 2 mm. In addition, the Co6Mo6C2/Mo2C@NC framework exhibits pronounced hydrophobicity and magnetic responsiveness, bestowing upon it appealing attributes including self-cleaning, flame retardancy, and thermal insulation, on par with those observed in commercial products. The radar cross-sectional area (RSC) reduction value of the Co6Mo6C2/Mo2C@NC framework can reach 35.2 dB m2 by RSC simulation, which can effectively lower the likelihood of detection by radar detectors for the target. This study presents a viable strategy for the advancement of novel lightweight and multifunctional materials that demonstrate exceptional performance in absorbing electromagnetic waves.

Collaborative coupling catalytic interface enabling efficient hydrogen evolution in universal-pH electrolytes and seawater

Developing particularly effective and synergistic non-noble metal electrocatalysts for complex chemical processes remains an enormous challenge. Herein, the collaborative catalytic interface among rare earth compounds, bimetallic carbide, and N-doped carbon is demonstrated to accelerate the hydrogen evolution process in acid-base electrolytes and seawater. Therefore, the HER performance of the resultant electrocatalyst in both 1.0 M KOH and 0.5 M H2SO4 with the overpotentials of 70 and 79 mV, to achieve the current density of 10 mA cm−2. In addition, they also show excellent performance of HER in natural seawater and have good characteristics in catalytic activity and stability, which is reflected in the slight decrease of activity after the 5000 cyclic voltammetry (CV) cycle and almost no attenuation after electrolysis for 10 h. This work will pave a new way for collaborative coupling interface catalysis strategy to boost electrocatalytic hydrogen production in acidic, alkaline, and seawater.

Synergetic dielectric and magnetic losses of melamine sponge-loaded puffed-rice biomass carbon and Ni3ZnC0.7 for optimal effective microwave absorption

Multi-dimensional design and the combination of multiple phases can effectively enhance the dielectric loss properties and multiple reflection effects of absorbers. Herein, a novel multi-dimensional microporous nanostructured composite, melamine sponge (MS) loaded puffed-rice biomass carbon (C) together with bimetallic carbide material Ni3ZnC0.7 (Ni3ZnC0.7-MS/C) was synthesized by simple vacuum filtration and hydrothermal calcination. The result indicates that small Ni3ZnC0.7 particles with little Ni doping uniformly decorated on the surfaces of the three-dimensional (3D) melamine sponge and puffed rice carbons. The Ni3ZnC0.7-MS/C composite mixed with paraffin (weight ratio of 1:2) exhibited the best electromagnetic wave (EMW) absorption performance, and the minimum reflection loss (RLmin) value of the Ni3ZnC0.7-MS/C composite reaches −107.7 dB with a matching thickness of 2.78 mm and the maximum effective absorption bandwidth for RL below −10 dB (EABmax) is adjusted to 9.2 GHz at a matching thickness of 4.0 mm. The dipole polarization effect of the N doping and the different interfaces provided by the 3D structure of the MS carbon enhance the conduction loss and interface polarization, while the positive effects of eddy current and resonance caused by Ni3ZnC0.7 effectively improve the microwave absorption performances. This melamine sponge–loaded bimetallic carbon composite exhibited a magnetic/dielectric loss combination, resulting in a high-performance absorber with lightweight, cost-effective and efficient properties.

Hydrogen adsorption by a porous bimetallic solid solution carbide MAX phases synthesized in an open atmosphere

Multilayer and porosity are significant traits for energy storage materials, especially for hydrogen storage and utilization. However, the material must first undergo subsequent sequential investigation for accurate quantification to be a candidate for hydrogen storage. The mixed metallic MAX phase and their derivatives MXene have the potential to be used for hydrogen storage. In this paper, we describe the formation of low temperature (1100 °C), porous, and high purity (84.92 %) bimetallic solid solution Titanium Vanadium Aluminum Carbide (TiVAlxC) MAX phases in an open atmosphere, where the variation of x, e.g., Al mole content, is critical for obtaining high purity metallic solid solution MAX phases. The BET comparative analysis shows the textural features of the TiVAlxC with change in Al and end phases, i.e., Ti2AlC (Titanium Aluminum Carbide) and (Vanadium Aluminum Carbide) V2AlC. The outcomes are evident that impurity, crystallinity, and crystallite size impact the textural properties of the synthesized MAX phases. Corelative findings on accurate quantification of hydrogen uptake based upon textural properties. The gravimetric hydrogen storage capacity of Ti2AlC, TiVAl1.3C, and V2AlC phases are 0.33, 0.62, and 1.29%wt, respectively. The gravimetric analysis provided valuable insights into the isothermal hydrogen adsorption of TiVAlxC and its end phases, demonstrating these materials' ability to be used for future hydrogen storage.

Preparation and electrochemical properties of bimetallic carbide Fe3Mo3C/Mo2C@carbon nanotubes as negative electrode material for supercapacitor

The recent studies presented that bimetallic carbide is a potential electrode material for supercapacitors owing to its abundant active sites, high conductivity and high electrochemical stability. Besides, making composite of bimetallic carbides with other advanced physical, textural and morphological materials such as graphene, porous carbon or carbon nanotubes (CNTs) can critically enhance the electrochemical property of the electrode. In this work, Fe3Mo3C/Mo2C@CNTs composite material was for the first time prepared by hydrothermal and high temperature carbonization using chitosan as carbon source and carbon nanotubes (CNTs) as a host. The phase composition, morphology and electrochemical features of Fe3Mo3C/Mo2C@CNTs composite material were systematically studied. The Fe3Mo3C/Mo2C@CNTs nanoparticle carbonized at 800 °C shows the optimal electrochemical performance. The specific capacitance reaches 196.3 F g−1 at the scanning rate of 10 mV s−1 (202.3 F g−1 at 1 A g−1). Besides, an asymmetric supercapacitor assembled with Fe3Mo3C/Mo2C@CNTs and NiCo2O4 electrode yields an energy density of 39.9 Wh Kg−1 when the power density is 1800 W Kg−1. Meanwhile, the capacitance retention rate reaches 73.9 % after 4000 cycles. Overall, Fe3Mo3C/Mo2C@CNTs is applied to the negative electrode material of a supercapacitor for the first time, and its outstanding electrochemical behavior indicates the tremendous potential in the electrochemical energy storage field.

Embedding Co6Mo6C2-Mo2C heterostructure nanoparticles in carbon nanofibers as highly efficient electrocatalysts for overall water splitting

In this study, carbon nanofibers (CNFs) embedding molybdenum carbide (Mo2C)/cobalt (Co)-molybdenum (Mo) bimetallic carbide heterostructure electrocatalysts (denoted as A-B/CNFs) were prepared via electrospinning and high-temperature carbonization. Owing to the synergistic interaction between Co6Mo6C2 and Mo2C components, the catalyst activity is improved. Furthermore, the rich mesoporous structure and electrical conductivity of CNFs, accelerate the reaction kinetics. As a result, the optimized Co6Mo6C2-Mo2C/CNFs-1 has excellent bifunctional electrocatalytic activity. With the current density of 10 mA cm−2, the hydrogen evolution reaction (HER) overpotential is only 94 mV, and the oxygen evolution reaction (OER) overpotential is 295 mV in an alkaline electrolyte. Building an alkaline electrolyzer with Co6Mo6C2-Mo2C/CNFs-1 as the anode and cathode electrodes requires a low cell voltage of only 1.66 V to achieve the current density of 10 mA cm−2, while maintaining ideal durability. This research offers a versatile and effective approach to creating bimetallic-based monolithic hydrolysis electrocatalysts.

Tailoring Ni3ZnC0.7/graphite heterostructure in N-rich laminated porous carbon nanosheets for highly efficient microwave absorption

Bimetallic transition carbide nanoparticles (Ni3ZnC0.7) encapsulated with graphitic shells were successfully embedded into N-rich laminated porous carbon nanosheets (NC–ZnNi1.5) by one-step pyrolysis of bimetallic organic frameworks. It was found that C atoms penetrated octahedral interstitial spaces of the Ni lattice to form Ni3ZnC0.7. The charge states and distribution of metal atoms were influenced by the interstitial C atoms, which promoted polarization relaxation and facilitated dielectric loss. Simultaneously, the volatilization of Zn influenced recrystallization and rearrangement of the crystalline domains, facilitated graphitization and established a 3D conductive network to optimize the conductive loss. Besides, multi-level heterogeneous interface and nitrogen doping also further optimized the impedance matching. Benefiting from these advantages, the minimum reflection loss of NC-ZnNi1.5 was −69.1 dB at 12.7 GHz, and the effective absorption bandwidth was 6.5 GHz. The mechanism of bimetallic carbide's dielectric loss was explained in detail, providing a new pathway for the development of multi-component carbon-based microwave absorbers in the future.

Nickel-carbide interface encapsulated in nitrogen-doped carbon for efficient electrocatalytic CO2 reduction

Interface regulation has been widely utilized to improve catalytic performance via tuning the adsorption of reaction intermediates. However, the role of metal-carbide interface in electrocatalytic CO2 reduction reaction (CO2RR) has been poorly understood. Here we construct an interface between Ni and bimetallic NiZn carbide encapsulated in nitrogen-doped carbon (Ni-NZC@NC) through facile pyrolysis of Ni-doped metal–organic frameworks precursor. The Ni-NZC@NC catalyst shows an excellent and stable performance for CO2RR to CO, with a CO Faradaic efficiency of 97.1% and a full-cell energy efficiency of 48.4% at a current density of 300 mA cm−2 in an alkaline membrane assembly electrolyzer. The improved CO production is attributed to the Ni-carbide interface that likely stabilizes the key *COOH intermediate and the nitrogen-doped carbon layer that facilitates *CO desorption. This work highlights the great promise of interface regulation for designing more active, selective, and stable electrocatalysts for CO2 conversion.

η-Carbides (Co, Mo, or W) Nanoparticles from Octacyanometalates Precursors-Based Network.

This paper describes a simple, two-steps chemical pathway to obtain bimetallic carbide nanoparticles (NPs) of general formula MxM″yC, also called η-carbides. This process allows for a control of the chemical composition of metals present in the carbides (M = Co and M″ = Mo or W). The first step involves the synthesis of a precursor consisting of a network of octacyanometalates. The second step consists in a thermal degradation of the previously obtained octacyanometalates networks under neutral atmosphere (Ar or N2 ). It is shown that this process results in the formation of carbide NPs with diameter of ≈ 5nm, and the stoichiometries Co3 M'3 C, Co6 M'6 C, Co2 M'4 C for the CsCoM' systems.

Phase regulation of Ni-based catalyst promotes selective hydrogenation of furfural: Effect of glycerol and Zn content

Accurate regulation of active components is of great significance to catalyst design. In this paper, a series of bimetallic carbide catalysts (NixZny@CN-G) were prepared using low-cost feed stock by the strategy of glycerol assisting Zn content, in which glycerol and Zn were used as phase modifiers. When used for the selective hydrogenation of biomass furfural (FAL) to furfuryl alcohol (FOL), the FOL yield from the optimum catalyst Ni3Zn@CN-G was 9 times higher than that of Ni@CN without glycerol and Zn incorporation. The superior catalytic performance is ascribed to the high content of single Ni3ZnC0.7 phase in the catalyst. The characterization and DFT calculation show that Ni3ZnC0.7 phase promotes the activation of H2 and FAL. More importantly, the composition and content of catalyst phase can be adjusted by the Zn content change and glycerol assistance. Meanwhile, the effects of glycerol and Zn content on the catalytic reaction are discussed in detail. This work reveals the correlation between phase regulation and catalytic performance, which provides a new idea for phase design of catalysts and catalytic conversion of biomass.