Model Of Catalytic Reactor Research Articles

DFT Studies of the Adsorption of Propane and Propene on Metallic Surfaces in Ag/ZrO2 Catalysts as a Model for Catalytic Combustion Reactions of Light Hydrocarbons

Molecular modelling studies were carried out at the DFT level of the adsorption of propane and propene on Ag surfaces as a model of the interaction of light hydrocarbons with Ag/ZrO2 catalysts for catalytic combustion reactions. It was found that the most stable mode of adsorption of propene through its π system on Ag atom has energies consistent with chemisorption and generates an elongation of the C1=C2 bond, which would explain the increase in the activity of the catalysts as a function of its metallic charge. The results obtained from the DFT calculations explain the different types of interactions between propene and propane with the metallic surface. The propene is chemisorbed on the Ag surface, distorting its bonds and generating its activation. This would imply that a higher metallic charge in the catalyst would increase the number of active sites in which this activation occurs, generating a higher activity. In addition, with the addition of O, the binding energy between the propene and the metal surface increased. On the other hand, the presence of a metallic surface is not enough for the activation of the propane molecule. This would explain why, by increasing the amount of metal in the catalyst, the activity for the combustion of propane is practically not affected.

Facile MOF Support Improvement in Synergy with Light Acceleration for Efficient Nanoalloy-Catalyzed H2 Production from Formic Acid

Hydrogen (H2) generation and storage are actively investigated to provide a green source of energy, and formic acid (HCOOH), a major product obtained from the biomass, is regarded as a productive source of H2. Therefore, improvements in heterogeneous catalysts are called for. Here, a novel type of catalyst support is proposed involving simple addition of the mixture of metal ion precursors to core-shell ZIF-8@ZIF-67, followed by reduction with NaBH4, with performances surpassing those obtained using nanocatalysts in ZIF-8 or ZIF-67. The nanocatalysts PdxAg were optimized with ZIF-8@Pd2Ag1@ZIF-67 under visible-light illumination for selective HCOOH dehydrogenation involving a turnover frequency value of 430 h-1 under light irradiation at 353 K. These results also reveal the crucial roles of the Pd sites electronically promoted in the presence of visible light by the Ag plasmon resonance and the advantageous core-shell MOF structure. In order to examine the potential of extending this catalyst improvement principle to other catalytic reactions, 4-nitrophenol reduction, a benchmarking model of catalytic reaction, was tested, and the results also confirmed the superiority of the performance of ZIF-8@Pd2Ag1@ZIF-67 over Pd2Ag1@ZIF-8 and Pd2Ag1@ZIF-67, confirming the interest in the novel catalyst design.

Rapid removal of methylene blue by a heterogeneous photo-Fenton process using economical and simple-synthesized magnetite–zeolite composite

A hetero-Fenton zeolite-supported Fe3O4 catalyst was synthesized using a simple impregnation–precipitation method. The structure, morphology, and components of the catalyst were characterized using various analytical methods (XRD, SEM, and ICP-MS). Subsequently, the catalyst was used to degrade the azo dye methylene blue (MB), via a heterogeneous photo-Fenton process under UV irradiation in an aqueous solution. This study investigated the influence of different parameters on MB decolorization efficiency, such as the initial concentration of hydrogen peroxide, amount of catalyst, initial dye concentration, and reusability of the catalyst. The removal efficiency was nearly 100% within only 5 min with an initial concentration of methylene blue of 50 mg L−1 under the following experimental conditions: a pH solution of 3, a catalyst of 0.6 g L−1, an H2O2 concentration of 66 mg L−1, and a UV lamp power of 6 W. Moreover, the Fe3O4/zeolite A catalyst (Fe/ZA) showed good stability in the photo-Fenton degradation of methylene blue after four consecutive cycles, implying that the Fe/ZA catalyst could be a potential wastewater treatment option. Furthermore, the findings of the reaction kinetics study demonstrate that the kinetics of the dye removal reaction can be fitted using the Langmuir–Hinshelwood model for heterogeneous catalytic reactions.

Cu-ZnO Heterojunction Catalytic SF6/H2 Gas Conversion Mechanism and Reaction Network Construction

How to treat waste sulfur hexafluoride (SF6) in an environmentally friendly way to alleviate the greenhouse effect caused by it is a global concern. In this article, a catalytic reaction model of the gas–solid reaction interface formed by the main active sites of SF6/H2 and Cu-ZnO heterojunctions was constructed. Subsequently, the thermodynamic properties of SF6 in the process of adsorption, dissociation, and defluorination occurring on the surface of the Cu-ZnO catalyst under the H2 atmosphere were investigated. A defluorination and hydrogenation reaction network of 22 reactions was constructed. To better fit the actual situation in engineering application, the participation of trace water and oxygen was considered. The total reaction heat for the conversion of SF6 to the target reduction product H2S catalyzed by the Cu-ZnO heterojunction is −12.90 eV. Compared to the primary decomposition on the Cu(111) surface, the Cu-ZnO interface reduces the reaction energy of complete defluorination by 297.04%, showing an outstanding catalytic conversion activity. This indicates that ZnO not only plays the reductant carrier but also participates in the catalytic process. This article offers a new method for managing the greenhouse effect problem caused by SF6, proposes a set of catalytic pathways, and analyzes the catalytic mechanism of Cu-ZnO.

Modelling of catalytic reactors containing core–shell pellets with various morphologies for series reactions

AbstractModelling of series reactions was performed for core–shell catalysts. Mathematical solutions of concentrations inside the pellets were derived from reaction–diffusion equations considering inert‐core thickness (ξc) for first‐order kinetics. Transient behaviours of catalytic reactors containing core–shell pellets were predicted, assuming pseudo‐steady state approximation. In a batch reactor, the removal rate of reactants increased with increasing Thiele modulus and decreasing ξc in the order of sphere > cylinder > slab. The transient concentration of the intermediate product was maximum and affected by the distribution coefficient, diffusivity ratio, particle shape, and ξc. In a continuously stirred tank reactor, the concentration was affected by feed rate and catalyst loading, and conversion could be enhanced by a cascade connection. In a fixed‐bed reactor, the concentration increased with increasing ξc due to an insufficient catalyst volume. Péclet number and particle shape also affected the concentration, implying that axial dispersion and interfacial area are important design parameters.

Multi-functionalized carbon nanotubes towards green fabrication of heterogeneous catalyst platforms with enhanced catalytic properties under NIR light irradiation.

Metal/carbon nanotubes (CNTs) have been attractive hybrid systems due to their high specific surface area and exceptional catalytic activity, but their challenging synthesis and dispersion impede their extensive applications. Herein, we report a facile and green approach towards the fabrication of metal/CNT composites, which utilizes a versatile glycopeptide (GP) both as a stabilizer for CNTs in water and as a reducing agent for noble metal ions. The abundant hydrogen bonds in GP endow the formed GP-CNTs with excellent plasticity, enabling the availability of polymorphic CNT species from dispersion to viscous paste, gel, and even to dough by increasing their concentration. The GP molecules can reduce metal precursors at room temperature without additional reducing agents, enabling the in situ immobilization of metal nanoparticles (e.g. Au, Ag, Pt, and Pd) on the CNT surface. The combination of the excellent catalytic properties of Pd particles with photothermal conversion capability of CNTs makes the Pd/CNT composite a promising catalyst for the fast degradation of organic pollutants, as demonstrated by a model catalytic reaction using 4-nitrophenol (4-NP). The conversion of 4-NP using the Pd/CNT composite as the catalyst has increased by 1.6-fold under near infrared light illumination, benefiting from the strong light-to-heat conversion effect of CNTs. Our proposed strategy opens a new avenue for the synthesis of CNT composites as a sustainable and versatile catalyst platform.

Three-dimensional cellulose-based hierarchical porous continuous flow catalytic reactor for water purification

Inspired by the saccharum officinarum cellulose frameworks, a naturally hierarchical structured based continuous flow catalytic reactor (ZIF-67@SCF CFR) was constructured, which was employed to reduce 4-nitrophenol (4-NP) to 4-aminophenol (4-AP) in an effective and persistent way. The hierarchical structured based saccharum officinarum cellulose frameworks have numerous aligned and open microchannels, abundant porosity, which afford nanometer grade perforation panel and the regular fibrovascular bundles and high-throughput transport and the abundance of highly active sites for growing ZIF-67 nanoparticles. The resulting built hierarchical saccharum officinarum cellulose frameworks continuous flow reactor is as demonstrated by evaluating their activity in a model of catalytic reaction. The resultant ZIF-67@SCF CFR (5 cm length, 15 mm diameter) exhibits superior 4-NP catalytic efficiency up to 100% after 40 min, and the long-term stability of ZIF-67@SCF CFR was verified by continuously using 360 min, maintaining degradation efficiency of 40% after 240 min. Herein, the built ZIF-67@SCF CFR has a certain persistence performance in degrading pollutants as a continuous flow catalytic reactor. And the ZIF-67@SCF CFR has recyclability after freeze-drying and self-assembly processing. Moreover, the results show that the catalytic efficiency of ZIF-67@SCF CFR increases with the growth of diameter and length of reactor. In short, naturally hierarchical structured based biomass material continuous flow reactor like ZIF-67@SCF CFR with the features of natural, renewable, and degradable, has a special consistent of complicated multi-level porous structures, nano-level perforation plates, and regular agreement fibrovascular bundles, which could be employed as a promising candidate to reduce the water pollutants. In this work, we reported a naturally hierarchical structured based saccharum officinarum cellulose frameworks continuous flow reactor (ZIF-67@SCF CFR), becomes an effective persistent usability on water pollution treatment. The resultant ZIF-67@SCF CFR (5 cm length, 15 mm diameter) exhibits superior 4-NP catalytic efficiency up to 100% after 40 min, and the long-term stability of ZIF-67@SCF CFR was verified by continuously. Moreover, we proved that the catalytic efficiency of ZIF67@SCF CFR increase with the growth of diameter and length of reactor. We believe the simple and facile material and method has great potential for reducing the water pollutants

PolyODENet: Deriving mass-action rate equations from incomplete transient kinetics data.

Kinetics of a reaction network that follows mass-action rate laws can be described with a system of ordinary differential equations (ODEs) with polynomial right-hand side. However, it is challenging to derive such kinetic differential equations from transient kinetic data without knowing the reaction network, especially when the data are incomplete due to experimental limitations. We introduce a program, PolyODENet, toward this goal. Based on the machine-learning method Neural ODE, PolyODENet defines a generative model and predicts concentrations at arbitrary time. As such, it is possible to include unmeasurable intermediate species in the kinetic equations. Importantly, we have implemented various measures to apply physical constraints and chemical knowledge in the training to regularize the solution space. Using simple catalytic reaction models, we demonstrate that PolyODENet can predict reaction profiles of unknown species and doing so even reveal hidden parts of reaction mechanisms.

Quantifying the error propagation in microkinetic modeling of catalytic reactions with model-predicted binding energies

Energy prediction models, such as scaling relations, Brønsted–Evans–Polanyi relations and machine-learning prediction models, are widely employed to accelerate the calculations of energies of reaction intermediates and the rational design of catalysts. However, error propagation from predicted binding energies of reaction intermediates and transition states to the calculated reaction rates would result in the misidentification of optimal catalysts. In order to assess and quantify the error propagation in determining kinetic information for catalyst design, here we make energy error simulation based on DFT-calculated binding energies of reaction intermediates within the network of methane dry reforming reaction, then employ these simulated energies to microkinetic modeling. The results suggest that the microkinetic results would have different tolerance to the error indicators of predicted binding energy. Further detailed analyses show that binding energies with low variance are more likely to result in less significant error propagations during the calculation of reaction energy and activation energy, leading to more reliable kinetic information. Finally, several directions are discussed regarding the minimization of error propagation in microkinetic modeling based on predicted binding energies, and suggestions are provided for future studies.

Role of Surface Oxygen Vacancies and Oxygen Species on CuO Nanostructured Surfaces in Model Catalytic Oxidation and Reductions: Insight into the Structure-Activity Relationship Toward the Performance.

Defect engineering, such as modification of oxygen vacancy density, has been considered as an effective approach to tailor the catalytic performance on transition-metal oxide nanostructured surfaces. The role of oxygen vacancies (OV) on the surface of the as-prepared, zinnia-shaped morphology of CuO nanostructures and their marigold forms on calcination at 800 °C has been investigated through the study of model catalytic reactions of reduction of 4-nitrophenol and aerobic oxidation of benzyl alcohol. The OV on the surfaces of different morphologies of CuO have been identified and quantified through Rietveld analysis and HRTEM, EPR, and XPS studies. The structure-activity relationships between surface oxygen vacancies (OV) and catalytic performance have been systematically investigated. The enhanced catalytic performance of the cubic CuO nanostructures compared to their as-prepared forms has been attributed to the formation of surface oxygen species on the reactive and dominant (110) surface that has low oxygen vacancy formation energy. The mechanistic role of surface oxygen species in the studied reactions has been quantitatively correlated with the catalytic activity of the different morphological forms of the CuO nanostructures.

Tailored synthesis of ultra-stable Au@Pd nanoflowers with enhanced catalytic properties using cellulose nanocrystals

A green strategy for the synthesis of bimetallic core-shell Au@Pd nanoflowers (NFs) employing banana pseudo-stem-derived TEMPO-oxidized cellulose nanocrystals (TCNC) as both capping and shape-directing agent via seed-mediated method is presented. Flower-like nanostructures of Au@Pd bound to TEMPO-oxidized cellulose nanocrystals (TCNC-Au@Pd) were decorated on amino-functionalized graphene (NH2-RGO) without losing their unique structure, allowing them to be deployed as an efficient, reusable and a green alternative heterogeneous catalyst. The decisive role of TCNC in the structural metamorphosis of nanoparticle morphology were inferred from the structural and morphology analyses. According to our study, the presence of –OH rich TCNC appears to play a pivotal role in the structured evolution of intricate nanostructure morphology. The feasibility of the bio-supported catalyst has been investigated in two concurrently prevalent model catalytic reactions, namely the oxygen reduction reaction (ORR) and the reduction of 4-nitrophenol, the best model reactions in fuel cell and industrial catalytic applications, respectively.

Modeling of three‐phase continuously operating open‐cell foam catalyst packings: Sugar hydrogenation to sugar alcohols

AbstractAn advanced comprehensive and transient multiphase model for a trickle bed reactor with solid foam packings was developed. A new simulation model for isothermal three‐phase (gas–liquid–solid) catalytic tubular reactor models was presented where axial, radial, and catalyst layer effects were included. The unique feature of this model is that the material balances include most of the individual terms (i.e., internal diffusion, gas–liquid, and liquid solid mass transfer, kinetics) for solid foam packing which is seldom done. Hydrogenation of arabinose and galactose mixture on a ruthenium catalyst supported by carbon‐coated aluminum foams was applied as a fundamentally and industrially relevant case study. Parameter estimations allowed to obtain reliable and significant parameters. The effect of the kinetic parameters and the operation conditions on the arabinose and galactose conversions was studied in detail by sensitivity analysis. The model described is applicable for other three‐phase continuous catalytic reactors with solid foam packings.

Kinetic modeling and CFD simulation of catalytic upgrading reactions: From batch to continuous reactors

BackgroundUpgrading reactions not only increases hydrocarbon fluid's value but also, makes their consumption and transportation appropriate. MethodsCatalytic upgrading in porous media was modeled using CFD technique coupled with reaction kinetics. Reactive-convective-diffusive component transport during fluid flow and upgrading reaction were investigated. Five lumped kinetic model was used for the upgrading reaction simulation. Modeling results are verified with the experimental upgrading data on Ni-W-Mo catalyst at the static condition and kinetic parameters were tuned. Then, the reactive-convective-diffusive pore-scale flow was modelled. Simultaneous discretization of Navier-stokes and diffusion-convection mass balance equations coupled with upgrading reaction network were utilized for the modeling purpose. Significant findingHydrodynamic characteristics of reactive flow such a Reynolds number, shear rate, pressure, and velocity distribution in porous media were investigated. 5*10−5 is the maximum Reynold number of flow and this satisfies the creeping flow criteria. Moreover, the higher the temperature the more the upgrading reaction conversion. Finally, the effect of temperature and residence time on the product distribution of upgrading products (Residue, Vacuum gas oil (VGO), Distillate, Naphta) both for batch condition and continuous flow were studied. Based on these investigations, optimal residence time and temperature are 4000 s and 600 K, respectively.

Catalytic Reaction Model of Suicide.

Suicide is a devastating outcome of unresolved issues that affect mental health, general wellbeing and socioeconomic stress. The biology of suicidal behavior is still poorly understood, although progress has been made. Suicidal behavior runs in families and genetic studies have provided initial glimpses into potential genes that contribute to suicide risk. Here, we attempt to unify the biology and behavioral dimensions into a model that can guide research in this area. The proposed model envisions suicidal behavior as a catalytic reaction that may result in suicide depending on the conditions, analogously to enzyme catalysis of chemical reactions. A wide array of substrates or reactants, such as hopelessness, depression, debilitating illnesses and diminished motivation can mobilize suicidal thoughts and behaviors (STBs), which can then catalyze the final step/act of suicide. Here, we focus on three biological substrates in particular: threat assessment, motivation to engage in life and impulsivity. Genetic risk factors can affect each of these processes and tilt the balance toward suicidal behavior when existential crises (real or perceived) emerge such as loss of a loved one, sudden changes in social status or serious health issues. Although suicide is a uniquely human behavior, many of the fundamental biological processes are evolutionarily conserved. Insights from animal models may help to shape our understanding of suicidal behavior in man. By examining counterparts of the major biological processes in other organisms, new ideas about the role of genetic risk factors may emerge along with possible therapeutic interventions or preventive measures.

Different approaches to the synthesis of ZSM-22 zeolite with application in n-heptane cracking

The synthesis of ZSM-22 zeolite has been extensively studied due to its properties of form selectivity, acidity and hydrothermal stability, which is applied in important reactions in the areas of petroleum refining and petrochemicals. In view of this, the present work studied different approaches of synthesis of ZSM-22 using: 1-diaminohexane as a structure directing agent, (ii) methanol and seed crystals, (iii) aging of the synthesis gel with addition of polymer, surfactant and silane and (iv) starch, calcium carbonate and silanized silica with subsequent desilication. Thus, the effects of these methodologies on the textural properties, acidity and catalytic activity of the zeolites obtained were evaluated. The samples were characterized by X-ray diffraction (XRD), nitrogen adsorption-desorption, scanning electron microscopy (SEM), ammonia desorption at programmed temperature (NH3-TPD) and thermal analysis (TG/DTG). The catalytic activity and selectivity of the catalysts were evaluated in the model catalytic cracking reaction of n-heptane at 650 °C for 180 min. The synthesis route using methanol and seed crystals allowed obtaining ZSM-22 in 3 h of crystallization, drastically reducing the synthesis time compared to other methodologies. Despite this, the use of 1-diaminohexane led to the obtaining of zeolite with textural properties, acidity and catalytic activity superior to the other samples. The generation of mesoporosity was obtained through the use of silanized silica and subsequent desilication, leading to greater catalytic stability and less deactivation by coke. All catalysts showed similar selectivity to the formation of compounds in the range C2 to C4.

Probing surface-adsorbate interactions through active particle dynamics

Adsorbate molecules present in a reaction mixture may bind to and block catalytic sites. Measurement of the surface coverage of these molecules via adsorption isotherms is critical for modeling and design of catalytic reactions on surfaces. However, it is challenging to measure isotherms in solution in a way that is directly relevant to catalytic activity under reaction conditions, particularly since adsorbates may bind with an enormous range of surface affinity parameters. Here we used the motion of self-propelled catalytic Janus particles, which employ the decomposition of hydrogen peroxide fuel as a propulsion mechanism, to determine the effective surface coverage of thioglycerol, furfural, and ethanol on a platinum surface as a function of concentration in aqueous solution by measuring the decrease in active motion due to the blocking of active sites. For strongly adsorbing thioglycerol, this effective coverage was compared and contrasted to the total adsorbed amount measured using inductively-coupled plasma analysis. Demonstrating the broad applicability of this approach, the surface affinity of the three adsorbates spanned more than four orders of magnitude. For each species, the adsorbate-mediated attenuation of active motion occurred over a wide concentration range and was well-described by a Langmuir isotherm. The strongly interacting thioglycerol had the highest affinity towards the surface (Ka = 15.5 ± 4.3 mM−1) and fully deactivated the active particle motion at surface saturation. Furfural had an intermediate affinity (Ka = 0.42 ± 0.07 mM−1) but did not fully block H2O2 access to the surface at apparent saturation, consistent with a maximum fractional surface coverage of θmax = 0.67. Ethanol exhibited even lower affinity (Ka = 0.0025 ± 2x10-4 mM−1) and its coverage saturated at only θmax = 0.38. Analysis of isotherms at elevated temperatures enabled direct extraction of the enthalpies of adsorption. The degree of surface coverage at adsorbate saturation appeared to correlate with the relative energies of adsorption for the different adsorbate species and was consistent with adsorbate saturation of one of multiple active site populations towards H2O2 decomposition. Moreover, computational investigations into solvent effects on furfural adsorption showed good quantitative agreement with the experimental results. This work leverages unique properties of active particles to explore fundamental catalysis questions and demonstrates a novel paradigm for significant and experimentally accessible multidisciplinary research.

Numerical modeling of hydrogen catalytic reactions over a circular bluff body

This paper was intended to delineate numerical research for hydrogen catalytic combustion over a circular cylinder. The wire/rod-type catalytic reactor is a simple geometry reactor with an economical design with less pressure loss. For the single rod in the reaction channel, the flow characteristic and the difference of conversion efficiency between non-gas-phase reaction and gas-phase reaction have been delineated in the present study. The flow field and the chemical reactions were numerically modeled using 2D Large Eddy Simulation combined with the gas-phase and surface reaction mechanisms. The results show that the current numerical simulation has been validated to precisely predict the vortex shedding and its frequency in the cold flows. Despite the variation trends being dominated by the upstream flow, the vortex shedding phenomena were affected by the flue gas generated from the rod surface. It can be seen from the linear relationship between the vortex shedding frequency of reacting flow and Reynolds Number. It is noted that the vortex shedding vanished if the gas-phase reaction was ignited in the reaction channel. In addition, the geometric modified conversion efficiency was proposed to delineate an indicator that could be potential for the optimization of rod-type catalytic reactor. In summary, the fundamental study of a rod in a 2D flow channel can provide information for optimizing the catalytic design or the rod array arrangement in the reactor. Moreover, the rod can also be a partial catalytic flame holder to ignite and stabilize the gas-phase reaction. The obtained results could be the potential for practical applications of rod-type catalytic combustion, catalytic gas turbine, hydrogen generation, partially catalytic reaction flame holder, and other catalytic reactions that can be appreciated.

Carbon dots as a ‘green’ reagent to produce shape and size controlled gold nanoparticles for application in pollutant degradation

Gold nanoparticles (Au NPs) have attracted wide attention as catalysts for in situ degradation of organic pollutants. Current synthetic methods that enable precise control of Au NPs size and shape cause adverse effects on the environment. In this work, a sustainable, one-step method was used to synthesize Au NPs by reducing Au3+ with norepinephrine and ethylamine-based carbon dots (NE/EA CDs). CDs not only act as reducing agent but also stabilize the resulting Au NPs. The mechanism of Au3+ reduction was investigated by studying the effects of functional groups present in the CDs, which were confirmed from UV–Vis and XPS spectral analysis. Three different morphologies of Au NPs were observed after reduction: nanotriangles, nanourchins and nanospheres. Fabricated Au NPs were used to study a model catalytic reaction, reduction of 4-nitrophenol, indicating that CDs are an attractive option for fabrication of Au NPs for water treatment applications.

Homotopic Parametric Continuation Method for Determining Stationary States of Chemical Reactors with Dispersion

Physical processes occurring in devices with distributed variables and a turbulent tide with a dispersion of mass and heat are often modeled using systems of nonlinear equations. Solving such a system is sometimes impossible in an analytical manner. The iterative methods, such as Newton’s method, are not always sufficiently effective in such cases. In this article, a combination of the homotopy method and the parametric continuation method was proposed to solve the system of nonlinear differential equations. These methods are symmetrical, i.e., the calculations can be made by increasing or decreasing the value of the parameters. Thanks to this approach, the determination of all roots of the system does not require any iterative method. Moreover, when the solutions of the system are close to each other, the proposed method easily determines all of them. As an example of the method use a mathematical model of a non-adiabatic catalytic pseudohomogeneous tubular chemical reactor with longitudinal dispersion was chosen.

The Facile Dissociation of Carbon–Oxygen Bonds in CO2and CO on the Surface of LaCoSiHxIntermetallic Compound

In catalysis science, the electronic structure of the active site determines the structure-activity relationship of the catalyst to a large extent. Therefore, modulating the electronic structure has become a main route for the rational design of metal-based catalyst materials. In this work, we prepared a LaCoSiHx material that has more electronegativity and a lower workfunction than traditional supported Co-based catalysts. Using CO2 methanation as a model catalytic reaction, the facile dissociation of CO2 and CO (a key reaction intermediate) on the surface of the LaCoSiHx catalyst is observed by various experimental methods (e.g., in situ Raman and FTIR) at room temperature. Moreover, theoretical calculation results further show that LaCoSiHx has a much stronger capacity for carbon-oxygen bond activation than the Co surface. The intrinsic mechanism is attributed to the marked electron transfer from catalysts into the antibonding orbital of CO2 and CO.