Mechanism Of Catalytic Conversion Research Articles

A new strategy to prepare MLG-SiCw/SiCp composites via three-roll milling exfoliation and catalytical-conversion for advanced refractories

Cost-effective decarbonization and structural strengthening of carbon-containing refractory materials are crucial for the development of low-carbon steel (LCS) and ultra-low-carbon steel (ULCS) technologies. In this study, a carbonaceous-ceramic reinforcement assembly structure composed of multilayer graphenes and silicon carbide whiskers/particles (MLGs-SiCw/SiCp) has been successfully designed and fabricated. By employing three-roll milling (TRM) for low-cost exfoliation of expanded graphite (EG) into MLGs in a phenolic resin (PF) medium, we optimized the exfoliation cycles to fine-tune the morphology of MLGs. Subsequently, the catalytical solid-state conversion of PF/MLGs reacting with Si into SiCw/SiCp at 1400 °C, under varying C/Si molar ratios and catalyst contents, not only retained the structural integrity of MLGs but also embedded them within a novel SiCw/SiCp composite matrix. Our research elucidates the catalytic conversion mechanism, underscoring the significant role of nickel catalysts in promoting efficient SiC conversion. This work offers a promising pathway for developing high-performance, economical, low-carbon refractories.

Prussian blue analogs photocatalyst promote the evolution of value‐added platform compounds via CoCNZn covalent bonds

AbstractValue‐added conversion of lignocellulose is a sustainable approach. Photo‐refining biomass is in line with current environmental protection strategies. However, photo‐reforming biomass suffers from poor catalyst stability and low conversion efficiency. Here, we designed fructose as a lignocellulosic model. The heterogeneous structure of Prussian blue coating was constructed with a special covalent bond structure of CoCNZn. This structure has a catalytic conversion mechanism that can accelerate electron transfer. Fructose was simultaneously converted to value‐added platform compounds (5‐HMF and formic acid) and gaseous fuels (CO, CH4) with a conversion rate of up to 92.5%, which is more than 1.7 times than that of catalysts without adding Prussian blue. Hydrogen transfer and carbon transfer on the carbon atoms of fructose facilitates the production and accelerates the spillover of CO from formic acid. This work provides new ideas for the development of Prussian blue catalysts and the conversion of pentose.image

Progresses and Prospects of Asymmetrically Coordinated Single Atom Catalysts for Lithium−Sulfur Batteries

Lithium–sulfur batteries (LSBs) are widely regarded as promising next‐generation batteries due to their high theoretical specific capacity and low material cost. However, the practical applications of LSBs are limited by the shuttle effect of lithium polysulfides (LiPSs), electronic insulation of charge and discharge products, and slow LiPSs conversion reaction kinetics. Accordingly, the introduction of catalysts into LSBs is one of the effective strategy to solve the issues of the sluggished LiPS conversion. Because of their nearly 100% atom utilization and high electrocatalytic activity, single‐atom catalysts (SACs) have been widely used as reaction mediators for LSBs' reactions. Excitingly, the SACs with asymmetric coordination structures have exhibited intriguing electronic structures and superior catalytic activities when compared to the traditional M–N4 active sites. In this review, we systematically describe the recent advancements in the installation of asymmetrically coordinated single‐atom structure as reactions catalysts in LSBs, including asymmetrically nitrogen coordinated SACs, heteroatom coordinated SACs, support effective asymmetrically coordinated SACs, and bimetallic coordinated SACs. Particularly noteworthy is the discussion of the catalytic conversion mechanism of LiPSs spanning asymmetrically coordinated SACs. Finally, a perspective on the future developments of asymmetrically coordinated SACs in LSB applications is provided.

Catalytic transformation of microplastics to functional carbon for catalytic peroxymonosulfate activation: Conversion mechanism and defect of scavenging

Plastic wastes were catalytically transformed into different structured carbons as effective catalysts for peroxymonosulfate activation to degrade organic pollutants in water and the catalytic conversion mechanism was comprehensively investigated. A salt template-based carbonization approach was successfully developed to catalytically converting high-density polyethylene (HDPE) into diverse carbon materials, such as core-shell carbon composites, nanosheets, and their hybrids. The morphology and proportions of structure defective carbon were found to be controlled by a NiCl2 to HDPE ratio. Carbon nanosheets performed excellent catalytic efficiency in peroxymonosulfate activation toward phenol oxidation, due to a high content of reactive defects via a nonradical electron-transfer mechanism. More importantly, deliberate experiment design and kinetic analyses were employed to illustrate the artifact of radical scavengers (e.g., ethanol) in mechanistic investigation for nonradical/radical reaction. This work provides an upcycle approach for waste plastics into carbocatalysts and new insight to the conversion process and advanced water purification.

Boosting kinetics of tellurium redox reaction for high-performance aqueous zinc-tellurium batteries

Aqueous zinc-ion batteries have attracted extensive attention due to their environmental friendliness, low cost and high theoretical capacity. Among them, the conventional cathode materials mainly rely on ion intercalation or surface redox mechanisms, which usually exhibit unsatisfactory specific capacity. Currently, aqueous zinc-tellurium (Zn-Te) batteries based on conversion mechanisms have shown great potential to provide greater specific capacity. However, the sluggish electrochemical reaction kinetics limits the further development of Zn-Te batteries. Herein, the hierarchical structure was prepared by in situ growing MoS2 on N, F co-doped porous carbon nanosheets (MoS2@NFC), which served as Te hosts to construct aqueous Zn-Te batteries. Benefitting from the hierarchical structure and unique catalytic property of the MoS2@NFC, the kinetics of Te redox reaction was remarkably enhanced for aqueous Zn-Te batteries. As a result, the aqueous Zn-Te batteries based the Te-MoS2@NFC electrode exhibited high specific capacity (483 mAh g−1 at 150 mA g−1), outstanding rate performance and excellent cycling stability. Furthermore, the catalytic conversion mechanism of Zn-Te batteries was systematically explored through various ex-situ characterization methods and density functional theory (DFT) calculations. Therefore, this work provides a novel idea to design high performance conversion-type aqueous zinc-ion batteries.

Conductive metal–metal phase and built-in electric field of 1T-VSe2-MXene hetero-structure to accelerate dual-directional sulfur conversion for high-performance Li-S batteries

The shuttle effect and tardy redox kinetics of lithium-polysulfides (LiPSs) seriously restrict the electrochemical performance of lithium-sulfur batteries (LSBs). Here, 1T-VSe2-MXene hetero-structure catalysts with conductive metal–metal phase and built-in electric field (BIEF) as sulfur hosts are developed to accelerate the catalytic conversion of sulfur species. Theoretical and experimental analysis verify that because the difference of energy-level structure between conductive MXene and 1T-VSe2 drives the electron flow through the hetero-interface to construct the interfacial BIEF of metal–metal phase. In the effect of interfacial BIEF, more electrons are accumulated on Se surface sites, so enhancing Li-Se bonding for strong adsorption with LiPSs/Li2S. Meanwhile, the strengthened Li-Se bonding weakens the competing Li-S bonds in LiPSs/Li2S captured on the heterostructure, thus accelerating the dissociation of Li-S bonds yet reducing Li2S nucleation/decomposition energy barrier. Furthermore, abundant Li+ are quickly propelled at the BIEF of the hetero-interface with metal–metal phase, thereby offering a rapid Li+ transfer and boosting the redox kinetics of sulfur species. As expected, the S/1T-VSe2-MXene cathode displays a high reversible capacity of 1321 mAh g−1 at 0.1C, a superb long cyclic stability with a capacity decay of 0.058% per cycle for over 550 cycles at 0.5C, and a high initials areal capacity of 6.42 mAh cm−2 (sulfur loading: 6.9 mg cm−2) at 0.2C. This work reveals its absorption and catalytic conversion mechanism and offers an effective way to design conductively dual-directional Li-S catalysts for high-performance LSBs.

Catalytic conversion mechanism of guaiacol as the intermediate of lignin catalytic pyrolysis on MgO surface: Density functional theory calculation

MgO has better catalytic effect on the alkylation reactions of methoxy phenols in the pyrolysis of lignin to form alkylated phenols, thus, the research on the conversion mechanism of methoxy phenols into alkylated phenols on the MgO surface is necessary. In this study, the catalytic conversion mechanism of guaiacol as a model compound of methoxy phenols on the MgO surface is investigated by density functional theory calculations. The possible reactions for the conversion of guaiacol on the clean MgO(100) and the H atom pre-adsorbed MgO(100) surfaces are discussed. The adsorption energies, adsorption structures, electronic structures, and energy barriers of guaiacol on the MgO(100) surfaces are obtained to illustrate the impact of pre-adsorbed H atom on the adsorption of guaiacol and the conversion mechanism of guaiacol. The results indicated that a hydrogen bond is generated between the O1 atom of guaiacol molecule and the pre-adsorbed H atom, resulting in the adsorption energy of guaiacol molecule on the MgO(100) surface is lower than that on the H atom pre-adsorbed MgO(100) surface. The energy barriers for the conversion of guaiacol molecule to form o-cresol molecule on the clean MgO(100) surface is higher than generate catechol molecule on the H atom pre-adsorbed MgO(100) surface. Thus, the results indicate that the presence of hydrogen source has a promotion effect on the conversion of methoxy phenols over MgO catalyst into alkylated phenols.

High Selective Direct Synthesis of H2O2 over Pd1@γ‐Al2O3 Single‐Atom Catalyst

AbstractPd‐based catalysts are essential for direct synthesis of H2O2 from H2 and O2, which still need further improvement of the activity and selectivity by engineering the status of Pd active species. In this work, isolated Pd atoms anchored on Al vacancy of the γ‐Al2O3(100) surface (Pd1@γ‐Al2O3(100)) are proposed to act as a heterogeneous catalyst for direct synthesis of H2O2 from first‐principles theoretical study and micro‐kinetic analysis. The thermodynamic stability and whole catalytic mechanism for conversion of O2 to H2O2 on Pd1@γ‐Al2O3(100) was studied. It is found that the high selectivity toward H2O2 of Pd1@γ‐Al2O3(100) is attributed to the high oxidation state of isolated Pd active sites with high stability against atom‐aggregation, derived from the strong electronic metal‐support interaction. The formation of 3+ cation state of isolated Pd atoms activates adsorbed oxygen molecule for hydrogenation and simnutaously restrains the formation of intermediate toward by‐product, compared with traditional bulk Pd catalyst in the metallic state. This work provides theoretical insights into the feasibility of atom‐level dispersion Pd to catalyze direct synthesis of H2O2 and guidance for its future development.

Mechanism of catalytic conversion of kerosene co-refining heavy oil to BTEXN by Py-GC/MS based on “point-line-surface-body” step by step research strategy

Kerosene co-refining heavy oil (KCR-H), KCR-H six group components (KCR-HS), six typical model compounds representing the KCR-HS and its mixed model compound were selected as raw materials. The effects of the physicochemical properties of single and bi-metallic modified HZSM-5 (Me/Z-5) on the selectivity and yield of benzene (B), toluene (T), ethylbenzene (E), xylene (X), naphthalene (N) in cracking products were investigated by pyrolysis–gas chromatograph/mass spectrometer (Py-GC/MS). The results show that Ni-Mo/Z-5 exhibits superior selectivity for light aromatic in the catalytic conversion of tetradecane, benzofuran, and KCR-H, compared with Z-5. Additionally, oxygenated and aliphatic compounds are more easily converted to light aromatics than PAHs and nitrogen-containing compounds. Using Ni-Mo/Z-5 catalytic conversion benzofuran, the selectivity of BTEXN in the cracking product is 65.01 %, which is 23.44 times higher than pyrene (2.66 %). Due to the preferential cracking of benzofuran, small molecular fragments prepared by tetradecane and methyl naphthalene promote the catalytic conversion of methyl phenol, quinoline, and pyrene. Compared with the theoretical BTEXN yield (1338.39 mg/kg), the experimental BTEXN yield obtained from mixed model compounds (MCs) increasing by 37.95 %, which is 1846.40 mg/kg. In addition, the BTEXN selectivity of saturates (Satur) over Ni-Mo/Z-5 is 62.97 %, increases by 12.97 % compared with tetradecane, which represents the components of this group, indicating that the synergistic effect between oxygenated compounds and aliphatic compounds is conducive to produce light aromatics. Furthermore, based on the structural characteristics and catalytic properties of metalmodified Z-5 and the conformational relationships between points, lines, surfaces, and bodies, possible catalytic conversion mechanisms and pathways for KCR-H and KCR-HS were proposed.

Kinetics of light assisted catalytic reduction of 4-NP over Ag/PDA

In this work, Ag nanoparticles as surface plasmon catalysts were prepared on polydopamine microspheres via in-situ reduction for catalytic 4-nitrophenol to 4-aminophenol in the presence of sodium borohydride. The kinetics of catalytic reaction under light and dark conditions was compared. It was found that the reaction rate constant under light condition was increased by 53.6% due to the surface plasmon resonance effect. The transition state theory was used to reveal the enhanced mechanism of catalytic conversion of 4-nitrophenol under light condition. It is demonstrated that the light-excited high-energy electrons are responsible for the shift of the adsorbed reactants to the excited state with higher potential energy, lowering the apparent activation energy from 47.2 kJ/mol to 32.6 kJ/mol and thereby enhancing the conversion of 4-nitrophenol to 4-aminophenol. This study offers a deep insight into the contribution of surface plasmon resonance to catalytic conversion of 4-nitrophenol by surface plasmon catalysts.

Phosphorus doped biochar as a deoxygenation and denitrogenation catalyst for ex-situ upgrading of vapors from microwave-assisted co-pyrolysis of microalgae and waste cooking oil

High oxygen and nitrogen issues should be addressed to upgrade microalgae pyrolytic oil. In this study, phosphorus-doped (P-doped) biochar was acquired and applied to the catalytic microwave co-pyrolysis of Chlorella and waste cooking oil (WCO). The effects of catalyst-to-feedstock ratio and Chlorella-to-WCO ratio on the product yields and distributions were studied, and the maximum selectivity of hydrocarbons (92.22%), in which 52.35% was mono-aromatics, as well as the highest content of H2 (35.26%) were obtained. During the process, the nitrogenous and oxygenated compounds were effectively removed by 88.8% and 83.2%, respectively. Moreover, P-doped biochar recycling usage resulted in lower production of aromatics and syngas (H2 and CO). The characterization of P-doped biochar helped reveal the catalytic conversion mechanism. The current study offered a potential approach of converting microalgae and WCO into light hydrocarbons by converting nitrogenous and oxygenated compounds.

WN0.67-Embedded N-doped Graphene-Nanosheet Interlayer as efficient polysulfide catalyst and absorbant for High-Performance Lithium-Sulfur batteries

• A novel interlayer of WN 0.67 @NG for high-performance Li-S batteries is fabricated. • Multifunctional WN 0.67 @NG can be used as efficient polysulfide catalyst and absorbant. • Li-S cell with WN 0.67 @NG/PP delivers outstanding electrochemical performance. • Excellent performance is attributed to synergistic effect of WN 0.67 and nitrogen-doped graphene. Lithium-sulfur (Li-S) battery has attracted wide research attention due to its high energy density, high earth-abundance and low-cost. However, the dissolution of lithium polysulfides (LiPSs) and corresponding shuttle will lead to serious capacity degradation and worse cycling stability of Li-S batteries. To address such issues, herein, we firstly present a novel interlayer of WN 0.67 -embedded N-doped graphene-nanosheets (WN 0.67 @NG) via a facile solvothermal reaction followed by nitriding treatment. The Li-S cell equipped with WN 0.67 @NG modified polypropylene (PP) separator exhibits outstanding electrochemical performances: a long-term stability with only a capacity decay of 0.07% per cycle over 200 cycles and a large capacity of 725 mAh g −1 at 4C; interestingly, a favorable capacity of 776 mAh g −1 can be maintained after 100 cycles at 0.2C for assembled Li-S pouch cell under a high sulfur loading conditions of 4.3 mg cm −2 with lean electrolyte occupation (6 μL mg −1 ). The outstanding performance can be attributed to the following advantages of WN 0.67 @NG interlayer: the high conductivity of NG sheets can facilitate the electron transfer and act as a physical block for restricting the LiPSs shuttle; most importantly, the polar WN 0.67 nanoneedles embedded on the NG sheets not only provide abundant active sites for chemisorption and catalytic conversion of LiPSs, but also contribute to the nucleation and growth of Li 2 S; further theoretical calculations and in-situ Raman spectra clearly reveal the adsorption and catalytic conversion mechanism of WN 0.67 @NG interlayer at the molecular level. The work provides new insight into rational design and facile fabrication of multifunctional separators for industrial applications in high-performance Li-S batteries.

Mechanism of Catalytic Conversion of Kerosene Co-Refining Heavy Oil to Btexn by Py-Gc/Ms Based on "Point-Line-Surface-Body" Step by Step Research Strategy

Mechanism of Catalytic Conversion of Kerosene Co-Refining Heavy Oil to Btexn by Py-Gc/Ms Based on "Point-Line-Surface-Body" Step by Step Research Strategy

Measurement of NO<sub><i>x</i></sub> concentration at ppb level in high-purity gases based on chemiluminescence method

High-purity gases are widely used in semiconductor device manufacturing and fuel cell industries. However, the impurities have a significant influence on the processing accuracy directly. Thus, it is particularly necessary to carry out the concentration diagnosis of key trace impurity gases. In this work, an integrated system for the simultaneous detection of trace NO/NO<sub><i>x</i></sub> is designed based on the chemiluminescence spectrum theory and the catalytic conversion mechanism of nitrogen oxides. The test experiments reveal that the measurement system has the advantages of high linearity (<i>R</i><sup>2</sup> = 0.99967), high sensitivity, low detection limit (~25 ppt), and easy operation. Subsequently, the measurement method for NO<sub><i>x</i></sub> with different high-purity gases are established considering the quenching effects of different background gases on fluorescence and phosphorescent. The detection system is then used to measure the ppb-level NO<sub><i>x</i></sub> impurities in four commonly used high-purity gases (Ar, O<sub>2</sub>, CO<sub>2</sub>, N<sub>2</sub>) in the laboratory. The results show that the NO impurity in CO<sub>2</sub> gas is the highest, approximately 9 ppb,but relatively low, 0–4 ppb, in the other high-purity gases. The NO<sub>2</sub> impurities in all four high-purity gases are very low (< 6 ppb). Finally, the NO<sub><i>x</i></sub> impurity content values in high-purity gases are evaluated and analyzed based on the gas preparation and purification approach. The aim of the work is to provide a reliable diagnostic approach and data basis of the impurity composition for the fuel cell, semiconductor and other cutting-edge technological fields.

Selective preparation of light aromatic hydrocarbons from catalytic fast pyrolysis vapors of coal tar asphaltene over transition metal ion modified zeolites

The catalytic cracking of coal tar asphaltene (CTA) pyrolysis vapors was carried out over transition metalion modified zeolites to promote the generation of light aromatic hydrocarbons (L-ArHs) in a pyrolysis–gas chromatography/mass spectrometry (Py-GC/MS) micro-reactor system. The effects of ultra stable Y (USY), Co/USY and Mo/USY on the selectivity and yield of L-ArHs products and the extent of deoxygenation ( E deoxygenation ), lightweight ( E lightweight ) from CTA pyrolysis volatiles were investigated. Results showed that the yields of L-ArHs are mainly controlled by the acid sites and specific surface area of the catalysts, while the deoxygenation effect is determined by theirs pore size. The E lightweight of CTA pyrolysis volatiles over USY is 9.65%, while the E deoxygenation of CTA pyrolysis volatiles over Mo/USY reaches 20.85%. Additionally, the modified zeolites (Mo/USY and Co/USY) exhibit better performance than USY on L-ArHs production, owing to the synergistic effect of metal ions (Mo, Co) and acid sites of USY. Compared with the non-catalytic fast pyrolysis of CTA, the total yield of L-ArHs obtained over USY (4032 mg∙kg −1 ), Co/USY (4363 mg∙kg −1 ) and Mo/USY (4953 mg∙kg −1 ) were increased by 27.03%, 38.19% and 54.78%, respectively. Furthermore, the possible catalytic conversion mechanism of transition metal ion (Co and Mo) modified zeolites was proposed based on the distribution of products and the characterizations of catalysts.

A theoretical catalytic mechanism for methanol reforming in CeO2 vs Ni/CeO2 by energy transition states profiles

We present a theoretical study using Halgren-Lipscomb algorithm assisted by DFT + U to determine the catalytic mechanism for hydrogen production by steam reforming of methanol over CeO2 and Ni/CeO2 model catalytic surfaces. Our main goal is to describe the physical-chemical interaction between nickel with CeO2 matrix support and catalytic conversion mechanism in response to experimental evidence. The results from transition energy states in (111¯) and (11¯1¯) CeO2 surfaces, with and without nickel cluster, indicate that process is favored when metallic nickel is contained, however, exothermic energies in bare CeO2 supports prior suggestions ascribing the particular catalytic activity enhancement of Ni/CeO2 nanorod for methanol steam reforming due a synergistic effect of the CeO2 exposed planes of the nanorods and Ni clusters. Our aim is to provide key data for the improvement and enhancement, in terms of efficiency and viability, the current production of hydrogen by methanol steam reforming by Ni/CeO2 systems.

State of the Art and Perspectives in Catalytic Conversion Mechanism of Biomass to Bio-aromatics

Research on biomass decomposition and transformation has attracted widespread attention from academia to industry worldwide, aiming to harvest bio-aromatics from the abundant renewable biomass resource. However, the complexity of the structure and composition of biomass makes its conversion into bio-aromatics a very challenging task. Hence, it is necessary to understand in depth the mechanism of biomass conversion to bio-aromatics with higher selectivity. Although considerable progress has been achieved on the development of bio-aromatics from biomass, the detailed process and reaction mechanism for the bio-aromatics synthesis has lacked a complete summary. This work reviews the recent advances in the conversion of biomass to bio-aromatics, including biomass gasification, pyrolysis, and hydrolytic fermentation, etc. Various biomass sources and biomass-derived model compounds as examples were used to illustrate the effect of different raw materials on the yield of bio-aromatics. Subsequently, this review summarizes the influence of different catalysts on the synthesis of bio-aromatics and the metal-modified HZSM-5 catalysts exhibited a higher bio-aromatics yield compared with those of other catalysts. Finally, the reaction mechanism of biomass to bio-aromatic hydrocarbons via different reaction routes was discussed in detail. The aim is for the conversion mechanism presented in this work to provide a reference for the efficient conversion of bio-aromatics from biomass in the future.

Direct conversion of sugar into ethyl levulinate catalyzed by selective heterogeneous acid under co-solvent system

The direct synthesis of ethyl levulinate (EL) from sucrose was investigated under co-solvent of tetrahydrofuran (THF)/ethanol over stable/active heterogeneous acid catalyst. Several Lewis acid-metal oxides were doped onto Brønsted acid-sulfonated carbon (SC) and the results found that Zn-SC exhibited highest activity for production of EL from sucrose conversion of 100% with a selectivity of 72.1%. The catalytic mechanism for conversion of sucrose into EL and other products was investigated through significant effects such as catalyst type, co-solvent and ultrasonic application. The catalyst reusability test exhibited high stability for five cycles and then dramatically decreased without any regeneration process.

Catalytic conversion of triglycerides by metal-based catalysts and subsequent modification of molecular structure by ZSM-5 and Raney Ni for the production of high-value biofuel

We report herein a catalytic deoxygenation strategy that allows the direct removal of oxygen atoms from triglycerides by lowering the activation energy through the use of metal-based catalysts. Activation energies were investigated by TG analysis, employing fatty acid salts as model compounds. Introducing different metal atoms into carboxyl groups has a substantial effect on the dynamic pyrolytic behavior, and decomposition activation energies varied in the range 80–260 kJ/mol. The catalytic cracking of soybean oil using SnO as a representative catalyst has been investigated in a 5 L reactor, whereby the catalyst lowered the decomposition temperature by approximately 40 °C and gave a conversion rate of approximately 66 wt%. A catalytic conversion mechanism has been proposed based on the results of TG-FTIR, GC, and GC-MS analyses. The pyrolysis products from the deoxygenation process had a high alkene content, endowing them with great potential for conversion into cyclic hydrocarbons used in real aviation fuels. Such conversion through aromatization and hydrogenation over ZSM-5 and Raney Ni catalyst has been investigated. Overall, a new refining process, including conversion of triglycerides to alkanes and terminal alkenes catalyzed by metal compounds, furnishing viable aviation and diesel fuels, is reported.

Mechanism investigation on the formation of olefins and paraffin from the thermochemical catalytic conversion of triglycerides catalyzed by alkali metal catalysts

Triglycerides are a promising biomass feedstock that can be used for production of organic hydrocarbons including long-chain olefins and paraffin. The challenge for this production process lies on the lack of a clear mechanism of the conversion process. In this work, the conversion mechanism from triglycerides to olefins and paraffin using alkali metal catalysts was investigated adopting both computational calculations using density functional theory and experimental studies. The bond dissociation energies of the main bonds were calculated, especially for the α carbon‑carbon bond, which leads to effective removal of carboxyl groups during the thermochemical conversion process. The dynamic behavior of triglycerides catalyzed by alkali metal catalysts was also investigated using thermogravimetric analysis, which found that Li ion has lowest activation energy below 200 kJ/mol when compared with the other alkali ions studied. The catalytic conversion mechanism was proposed in this work based on the results obtained from TG-IR, GC, GC–MS and XRD analyses. The O atoms are removed in the form of CO, CO2 and H2O, product M + O and M+, which generates M2CO3. A more detailed mechanism has been proposed in this paper, which has significance toward guiding the cleavage of triglycerides to produce long‑carbon-chain terminal olefins and normal paraffin.