Sp2 Carbon Research Articles

Crystalline/Amorphous Interface Engineering and d-sp Orbital Hybridization Synergistically Boosting the Electrocatalytic Performance of PdCu Bimetallene toward Formic Acid-Assisted Overall Water Splitting.

Advanced electrocatalysts capable of bifunctional catalysis for formic acid oxidation (FAOR) and hydrogen evolution reaction (HER) have garnered significant attention due to their exceptional energy efficiency. In this research, we have meticulously designed a PdCu bimetallene characterized by numerous crystalline/amorphous (c/a) interfaces and robust d-sp orbital hybridization, achieved by integrating the p-block metalloid boron within the PdCu matrix (B-PdCu-c/a). The B-PdCu-c/a bimetallene revealed a multitude of surface atoms and unsaturated defect sites, offering abundant catalytic active sites and an optimized electronic structure. The B2-PdCu-c/a exhibited the best performance in FAOR and HER, achieving a mass activity of 1106 mA mgcat-1 and an overpotential of 52 mV, respectively. Significantly, the two-electrode configuration of B2-PdCu-c/a∥B2-PdCu-c/a attained a low cell voltage of 0.19 V at 10 mA cm-2 during formic acid-assisted overall water splitting. Density functional theory (DFT) calculations indicated that c/a interface engineering and d-sp orbital hybridization synergistically optimized the electronic configuration of pristine PdCu bimetallene. This led to an elevation of the d-band center and an accumulation of charge at the c/a interface, which enhanced the adsorption of intermediates, facilitated C-H bond cleavage, and balanced the adsorption-desorption of hydrogen, thereby improving electrocatalytic activities for FAOR and HER, respectively. This study not only presents a viable strategy for effectively tuning the electronic configuration of bimetallene but also offers valuable insights into the development of electrocatalysts.

Promising 2D Carbon Allotropes with Intrinsic Bandgaps Based on Bilayer α‐Graphyne

2D carbon allotropes with moderated electronic bandgaps are highly desirable for next‐generation carbon‐based nanoelectronics beyond graphene. Herein, the structural and electronic properties of bilayer α‐graphyne have been systematically investigated by using first‐principles calculations. Consequently, in addition to typical van der Waals (vdW) stacks of single‐layer α‐graphyne, new 2D carbon allotropes with purely sp2 or sp3 hybridizations can be achieved, arising from the absence of intralayer acetylene linkages during structural relaxation. Compared to the Dirac semimetallic behavior of monolayer α‐graphyne, the electronic structure of vdW bilayer α‐graphyne can be further modulated by stacking patterns, yet retains metallic characteristics. In contrast, intrinsic semiconducting characteristics can be observed in the proposed new 2D carbon allotropes with tunable bandgaps dependent on the in‐plane biaxial strain. Correspondingly, a pristine 2D carbon sheet with only sp2 hybridization exhibits a promising direct bandgap of 1.062 eV, while the sp3‐hybridized carbon network possesses an indirect bandgap of 1.708 eV, which can be further converted to the direct type under small compressive strains, implying great potential in future carbon‐based nanoelectronic applications beyond graphene. Also, this work provides a new approach for developing novel carbon allotropes via the vertical stacking of graphyne with acetylenic linkages.

Pinning effect of lattice Pb suppressing lattice oxygen reactivity of Pb-RuO2 enables stable industrial-level electrolysis.

Ruthenium (Ru) is widelyrecognized as a low-cost alternative to iridium as anode electrocatalyst in proton-exchange membrane water electrolyzers (PEMWE). However, the reported Ru-based catalysts usually only operate within tens of hours in PEMWE because of their intrinsically high reactivity of lattice oxygen that leads to irrepressible Ru leaching and structural collapse. Herein, we report a design concept by employing large-sized and acid-resistant lattice lead (Pb) as a second element to induce apinning effect for effectively narrowing the moving channels of oxygen atoms, thereby lowering the reactivity of lattice oxygen in Ru oxides. The Pb-RuO2 catalyst presents a low overpotential of 188 ± 2 mV at 10 mA cm-2 and can sustain for over 1100 h in anacid medium with a negligible degradation rate of 19 μV h-1. Particularly, the Pb-RuO2-based PEMWE can operate for more than 250 h at 500 mA cm-2 with a low degradation rate of only 17 μV h-1. Experimental and theoretical calculation results reveal that Ru-O covalency is reduced due to the unique 6s-2p-4d orbital hybridization, which increases the loss energy of lattice oxygen and suppresses the over-oxidation of Ru for improved long-term stability in PEMWE.

Enhancement of perpendicular magnetic anisotropy in W/Co/Pt films by nitrogen doping in the W layer

The modulation of perpendicular magnetic anisotropy (PMA) in films has been the subject of considerable research interest, as it is proposed to be a key component for the design and realization of efficient magnetic switching in spintronic devices. In this study, we report the appearance of PMA in the as-deposited WNx/Co/Pt films without annealing. The strength of the PMA is quantified by means of effective magnetic anisotropy constant Keff, which is correlated with the N2 gas/Ar gas flow rate ratio PN2. The highest Keff value, 1.347 × 106 erg/cm3, is obtained for the sample deposited with PN2 of 40%. This phenomenon can be explained in two ways. On the one hand, the results of the experiment demonstrate that appropriate nitrogen doping can facilitate the formation of an ideal nitrided state at the WNx/Co interface, while simultaneously reducing the roughness of the WNx/Co interface, which, in turn, enhances the PMA of the WNx/Co/Pt films. On the other hand, the first-principles calculations indicate that the enhancement of PMA can be attributed to the modification of orbital hybridization at the Co/Pt interface by WNx. This innovative approach has the potential to advance the development of high-performance magnetic random-access memory devices.

The d-p orbital hybridization engineered RhPb bimetallene for efficient ethanol electrooxidation

The d-p orbital hybridization engineered RhPb bimetallene for efficient ethanol electrooxidation

Robustness, Exploitable Relations and History: Assessing Varitel Semantics as a Hybrid Theory of Representation

A constitutive theory of representation must address two challenges. The content determination challenge requires specifying why a particular state has a given content. The job description challenge requires spelling out the explanatory role that representational notions play in that theory. Recently, Nicholas Shea has advanced varitel semantics as a hybrid approach to representation to answer those challenges, supplementing teleosemantics with non-historical features —namely, exploitable relations and robustness. In this paper, I critically assess the hybrid theory’s answers to both challenges, arguing that their hybrid nature undermines their merits. In each case, I will show that it is hard to establish how the alleged complementariness of the hybrid account components works. I will conclude that internal problems beset Shea’s theory of representation.

Origin of the High Catalytic Activity of MoS2 in Na-S Batteries: Electrochemically Reconstructed Mo Single Atoms.

Room-temperature sodium-sulfur (RT Na-S) batteries with high energy density and low cost are considered promising next-generation electrochemical energy storage systems. However, their practical feasibility is seriously impeded by the shuttle effect of sodium polysulfide (NaPSs) resulting from the sluggish reaction kinetics. Introducing a suitable catalyst to accelerate conversion of NaPSs is the most used strategy to inhibit the shuttle effect. Traditional catalytic approaches often want to avoid the irreversible phase transition of the catalyst at a deep discharge. On the contrary, here, we leverage the intrinsic structural tunability of the MoS2 catalyst in the opposite direction and innovatively propose a voltage modulation strategy for in situ generation of trace Mo single atoms (MoSAC) during the first charge-discharge process, leading to the formation of highly active catalytic phases (MoS2/MoSAC) through the self-reconstruction. Theoretical calculations reveal that the incorporation of MoSAC modulates the electronic structure of the Mo d-band center, which not only effectively promotes the d-p orbital hybridization but also accelerates the catalytic intermediate desorption by the bonding transition, the dynamic single-atom synergistic catalytic mechanism enhances the adsorption response between the metal active site and NaPSs, which significantly improves the sulfur redox reaction (SRR), and the initial capacity of the MoS2/MoSAC/CF@S cell at 0.2 A g-1 is increased by 46.58% compared to that of the MoS2/CF@S cell. The discovery of the MoS2/MoSAC/CF catalyst provides new insights into adjusting the structure and function of transition metal disulfide catalysts at the atomic scale, offering hope for the development of high-specific-energy RT Na-S batteries.

In Situ Transition of Amorphous Carbon to Graphite-like Structures Using MXene as a Template for Fast and Long-Lasting Macrosuperlubricity.

Achieving fast and long-lasting superlubricity in two-dimensional (2D) materials under high-stress conditions is challenging due to their susceptibility to structural deformations, limited load-bearing capacity, oxidation, and thermal degradation. This study introduces an innovative strategy by utilizing a composite of MXene and H-DLC, where, under high-stress conditions, H-DLC acts as a preferential energy-absorbing phase. MXene serves as a template to rapidly and continuously transform the absorbed energy into graphene-like structures, forming an in situ heterogeneous MXene/graphene-like interface. This process achieves long-lasting macroscopic superlubricity. Friction tests indicate that, under high-stress conditions (∼1.5 GPa Hertz pressure), the coefficient of friction (CoF) of the composite films rapidly decreases to macroscopic superluberic regimes of ∼0.003, with a friction lifespan more than ten times that of the original H-DLC films. In-depth experimental research and tribology-focused molecular dynamics simulations have shown that carbon atoms diffusing from decomposed H-DLC form graphene-like structures under high contact stress, which then evolve into MXene/graphene-like heterostructures. Molecular dynamics simulations reveal that the formation of this heterostructure involves a transition from sp3 to sp2 carbon structures, accompanied by significant energy absorption. Our research presents the lowest CoF achieved by MXene or MXene/H-DLC nanocomposite so far.

A Great Leap Forward: Changing Landscape of Shadow Energy-Maritime Economy Off the Coast of Nigeria

The Atlantic coast of Nigeria, especially the Niger Delta corridor is a dynamic energy-maritime space. The region witnesses a trend in continuous evolution, propelled by the intersection of the upper world and underworld economic activities, with several individual and institutional actors at its core. The underworld end of the socio-economic spectrum on which this coastal region of Nigeria is anchored is known for its robustness and has attracted significant scholarly attention. In furtherance of scholarly interrogation of the region’s informal economy, this paper critically analyses the pervasiveness, entrenchment, and dynamics of shadow energy activities in the Niger Delta. Primarily, in a theoretical construction, the study discusses trends, patterns, and overlaps in the transition of energy-maritime shadow activities in the region. The study adopts a qualitative research method; combining primary data with a synthesis of the extant literature on the region’s shadow economy and the involvement of organised crime in the region’s energy-maritime landscape. The objective of the study flows from the fact of a great leap forward in shadow economy in the region through different social realities- grievance, greed, illegality, and organised crime. The paper develops a hybrid theory of crime; enterprise-value chain as an analytical archetype to explain the latest stage in the evolution of the underworld, shadow energy-maritime activities off the coast of Nigeria.

Synthesis of Indole- and Benzofuran-Based Benzylic Sulfones by Palladium-Catalyzed Sulfonylation of ortho-Iodoaryl Allenes.

A highly efficient palladium-catalyzed domino coupling reaction of ortho-iodoaryl allene with sodium sulfonates under mild conditions is described. This novel method provides a practical protocol to access diverse indole- and benzofuran-containing sulfones by simultaneous construction of C(sp2)-C(sp2) bond and a C(sp3)-S bonds in one pot. The salient features of this transformation include simple operations, broad substrate scope, and good functional group tolerance.

Structurally Asymmetric Ni‐O‐Mn Node in Metal‐Organic Layers on Carbon Nitride Support for CO2 Photoreduction

The Jahn‐Teller (J‐T) effect‐induced lattice distortion presents an advantageous approach to tailor the electronic structure and CO2 adsorption properties of catalytic centers, consequently conferring desirable photocatalytic CO2 reduction activity and selectivity. Nevertheless, achieving precise J‐T distortion control over catalytic sites to enhance CO2 adsorption/activation and target‐product desorption remains a formidable challenge. In this work, we successfully induced J‐T lattice distortion in neighboring Ni sites by exchanging high‐spin Mn2+ into Ni‐O‐Ni nodes. EXAFS results and DFT simulations revealed that the highly asymmetric Ni‐O‐Mn nodes induced structural contraction (shortened Ni‐O bonds) in the adjacent Ni‐O lattice. The magnetic hysteresis loop (M‐H) confirmed that the introduction of Mn2+ increased the number of spin electrons, thereby increasing the magnetization intensity. The spin mismatch between photogenerated electrons and holes suppressed charge recombination. Significantly, the d orbitals of the Ni sites in the Ni‐O‐Mn nodes exhibited strong orbital hybridization with the p orbitals of CO2, as evidenced by the enhanced d‐p orbital overlap, facilitating rapid CO2 adsorption and activation. Consequently, the sample featuring lattice‐mismatched Ni‐O‐Mn nodes exhibited an 8.79‐fold enhancement in CO production rate compared to the Ni‐O‐Ni nodes, in the absence of cocatalysts and sacrificial reagents.

Structurally Asymmetric Ni-O-Mn Node in Metal-Organic Layers on Carbon Nitride Support for CO2 Photoreduction.

The Jahn-Teller (J-T) effect-induced lattice distortion presents an advantageous approach to tailor the electronic structure and CO2 adsorption properties of catalytic centers, consequently conferring desirable photocatalytic CO2 reduction activity and selectivity. Nevertheless, achieving precise J-T distortion control over catalytic sites to enhance CO2 adsorption/activation and target-product desorption remains a formidable challenge. In this work, we successfully induced J-T lattice distortion in neighboring Ni sites by exchanging high-spin Mn2+ into Ni-O-Ni nodes. EXAFS results and DFT simulations revealed that the highly asymmetric Ni-O-Mn nodes induced structural contraction (shortened Ni-O bonds) in the adjacent Ni-O lattice. The magnetic hysteresis loop (M-H) confirmed that the introduction of Mn2+ increased the number of spin electrons, thereby increasing the magnetization intensity. The spin mismatch between photogenerated electrons and holes suppressed charge recombination. Significantly, the d orbitals of the Ni sites in the Ni-O-Mn nodes exhibited strong orbital hybridization with the p orbitals of CO2, as evidenced by the enhanced d-p orbital overlap, facilitating rapid CO2 adsorption and activation. Consequently, the sample featuring lattice-mismatched Ni-O-Mn nodes exhibited an 8.79-fold enhancement in CO production rate compared to the Ni-O-Ni nodes, in the absence of cocatalysts and sacrificial reagents.

Enhancing the Cumulene Character of One-Dimensional Acetylene-Based Systems by Stimuli-Induced Planarization of Their Two Pro-diradicaloid Cyclopenta[h,i]aceanthrylene Units.

Acetylene/polyynes -(C≡C-)n and cumulenes =(C=)n are connectors widely used for the realization of one-dimensional (1-D) π-conjugates. Although both π-moieties are constituted by sp carbon atoms, their different bond connectivity confers distinct physicochemical properties to the resulting systems. In this context, while many acetylene/polyyne- and cumulene-based derivatives have been prepared and studied, no reports have tackled the possibility to reversibly alter the acetylene/polyyne-cumulene electronic character of these derivatives using mild conditions. Herein, we present a novel approach to enhance the cumulene character of 1-D acetylene-based conjugates consisting in the preparation of derivatives featuring an acetylene moiety connecting two pro-diradicaloid species, namely cyclopenta[h,i]aceanthrylene (CPA), at their pro-radical positions. A thoughtful spectroscopic study of the prepared dimers, complemented by theoretical calculations, suggest a high π-electronic delocalization of the pro-diradicaloid CPAs through the central acetylene spacer upon the dimers' planarization which, in turn, increases the cumulenic character of the acetylenic π-bridge, a feature enhanced for one of the two dimers at low temperature and in methylcyclohexane due to an aggregation-induced planarization process. We reckon that the proposed approach offers an interesting avenue towards the realization of 1-D systems which cumulenic character of the acetylenic π-connector could be altered in response to external stimuli.

Enhancing the Cumulene Character of One‐Dimensional Acetylene‐Based Systems by Stimuli‐Induced Planarization of Their Two Pro‐diradicaloid Cyclopenta[h,i]aceanthrylene Units

Acetylene/polyynes –(C≡C–)n and cumulenes =(C=)n are connectors widely used for the realization of one‐dimensional (1‐D) π‐conjugates. Although both π‐moieties are constituted by sp carbon atoms, their different bond connectivity confers distinct physicochemical properties to the resulting systems. In this context, while many acetylene/polyyne‐ and cumulene‐based derivatives have been prepared and studied, no reports have tackled the possibility to reversibly alter the acetylene/polyyne‐cumulene electronic character of these derivatives using mild conditions. Herein, we present a novel approach to enhance the cumulene character of 1‐D acetylene‐based conjugates consisting in the preparation of derivatives featuring an acetylene moiety connecting two pro‐diradicaloid species, namely cyclopenta[h,i]aceanthrylene (CPA), at their pro‐radical positions. A thoughtful spectroscopic study of the prepared dimers, complemented by theoretical calculations, suggest a high π‐electronic delocalization of the pro‐diradicaloid CPAs through the central acetylene spacer upon the dimers’ planarization which, in turn, increases the cumulenic character of the acetylenic π‐bridge, a feature enhanced for one of the two dimers at low temperature and in methylcyclohexane due to an aggregation‐induced planarization process. We reckon that the proposed approach offers an interesting avenue towards the realization of 1‐D systems which cumulenic character of the acetylenic π‐connector could be altered in response to external stimuli.

Magnetic Anisotropic Effects in Charged Aza[10]annulene Analogs with a Non-planar Carbon Framework.

Classically, aromaticity portrays the unique stability and peculiar reactivities of cyclic planar conjugated systems with (4n+2) π electrons. Understanding the electronic environments in new chemical frameworks through experimental and theoretical validation is central to this ever-expanding theme in chemical science. Such investigations in curved π-surfaces have special significance as they can unravel the variations when the planarity requirement is slightly lifted. In this report, we discuss the synthesis,spectroscopicand theoretical studies involving a new group of cyclazine analogs having a charged aza[10]annulene periphery, centrally locked through a sp3 carbon. Magnetic anisotropic effects arising from electron delocalization through its curved π-surface were mapped through a specific set of chemical groups introduced through this sp3 carbon. The nucleus-independent chemical shift calculations revealed negative chemical shift values, indicating the aromatic nature of the aza[10] annulene rim. This is corroborated by a clockwise diatropic ring current, evident from anisotropy-induced current density analysis. Variations in the chemical shift of NMR signals in these systems were also computationally examined through isotropic chemical shielding surface analysis.

Co-Catalyzed Suzuki-Miyaura Coupling of Organoboronic Acids and Alkynyl Chlorides Using Potassium Bicarbonate as Base.

Organoboronic acids, some of the most common and widely used organoboron compounds, have not yet been used in the cobalt-catalyzed cross coupling reactions, despite cobalt demonstrating good reactivity with zinc reagents, Grignard reagents, and metal organoborates that are formed by n-butyl lithium or alkaline metal alkoxide salts and organoboron esters. Herein, a highly efficient and practical cobalt-catalyzed coupling reaction of aryl/alkenyl boronic acids and alkynyl chloride under mild reaction conditions is reported. The advantages of the organoboronic acids, along with a broad functional group compatibility and the reaction's tolerance to moisture and air, enable this reaction to be a synthetically useful protocol for the construction of a C(sp2)-C(sp) bond. Lastly, the synthesis of two natural products and a key intermediate of roxadustat was effectively accomplished using the methodology to construct the critical alkynyl-aryl bond.

A highly-efficient peroxymonosulfate activator using a sewage sludge derived biochar supported cobalt oxide: Mechanism and characteristics

The application of biochar derived from sewage sludge (BS) in Fenton-like reactions for contaminant removal has attracted considerable attention. Herein, a BS-supported Co3O4 (BS-Co3O4) catalyst was synthesized using a simple two-step hydrothermal-calcination process to achieve highly efficient activation of peroxymonosulfate (PMS). The introduction of biochar effectively inhibited the aggregation of Co3O4 and reduced cobalt leaching. Compared to Co3O4, the mesoporous BS-Co3O4 exhibited an 8-fold increase in specific surface area (SSA) to 111.92 m2∙g−1, and a 46 %-66.4 % reduction in crystal plane size. The interaction between biochar and cobalt oxide resulted in several notable enhancements in the BS-Co3O4 composite. Specifically, there was an increase in sp2 carbon content, a 42.69 % rise in capacitance, and a 79.99 % reduction in charge transfer resistance. These improvements contributed to enhanced PMS activation performance. The BS-Co3O4 also contained a higher content of Co(II), sp2 carbon, and oxygen vacancies (OV). Co(II) played a crucial role in the redox reaction, accelerating the formation of SO4•− and 1O2 during the PMS activation process. Additionally, OV acted as electron capture centers, further promoting the generation of 1O2. Evidence from reactive species investigations and electron paramagnetic resonance (EPR) tests indicated that SO4•− and 1O2 were the main reactive radicals for eliminating tetracycline (TC). Based on the identification of TC intermediates, two potential degradation pathways were proposed, and a reduction in intermediate toxicity was observed. Experiments involving interference and repetition demonstrated that the BS-Co3O4 catalyst was stable and reusable. This work provides a solution with low metal leaching, high recycling performance, and safety for antibiotic wastewater treatment.

The Effect of DLC Surface Coatings on Microabrasive Wear of Ti-22Nb-6Zr Obtained by Powder Metallurgy

Titanium alloys have a high cost of production and exhibit low resistance to abrasive wear. The objective of this work was to carry out diamond-like carbon (DLC) coating, with dissimilar thicknesses, on Ti-22Nb-6Zr titanium alloys produced by powder metallurgy, and to evaluate its microabrasive wear resistance. The samples were compacted, cold pressed, and sintered, producing substrates for coating. The DLC coatings were carried out by PECVD (plasma-enhanced chemical vapor deposition). Free sphere microabrasive wear tests were performed using alumina (Al2O3) abrasive suspension. The DLC-coated samples were characterized by scanning electron microscopy (SEM), Vickers microhardness, coatings adhesion tests, confocal laser microscopy, atomic force microscopy (AFM), and Raman spectroscopy. The coatings did not show peeling-off or delamination in adhesion tests. The PECVD deposition was effective, producing sp2 and sp3 mixed carbon compounds characteristic of diamond-like carbon. The coatings provided good structural quality, homogeneity in surface roughness, excellent coating-to-substrate adhesion, and good tribological performance in microabrasive wear tests. The low wear coefficients obtained in this work demonstrate the excellent potential of DLC coatings to improve the tribological behavior of biocompatible titanium alloy parts (Ti-22Nb-6Zr) produced with a low modulus of elasticity (closer to the bone) and with near net shape, given by powder metallurgy processing.

P-d Orbital Hybridization Induced by CuGa2 Promotes Selective N2 Electroreduction

In the quest to align with industrial benchmarks, a noteworthy gap remains in the field of electrochemical nitrogen fixation, particularly in achieving high Faradaic efficiency (FE) and yield. The electrocatalytic nitrogen fixation process faces considerable hurdles due to the difficulty of cleaving the highly stable N≡N triple bond. Additionally, the electrochemical pathway for nitrogen fixation is often compromised by the concurrent hydrogen evolution reaction (HER), which competes aggressively for electrons and active sites on the catalyst surface, thereby reducing the FE of nitrogen reduction reactions (NRR). To surmount these challenges, this study introduces an innovative bimetallic catalyst, CuGa2, synthesized through p-d orbital hybridization to selectively facilitate N2 electroreduction. This catalyst has demonstrated a remarkable NH₃ yield of 9.82 μg h-1 cm-2 and an associated Faradaic efficiency of 38.25%. Our findings elucidate that the distinctive p-d hybridization interaction between Ga and Cu enhances NH3 selectivity by reducing the reaction energy barrier for hydrogenation and suppressing hydrogen evolution. This insight highlights the significance of the p-d orbital hybridization in optimizing the electrocatalytic performance of CuGa2 for nitrogen fixation.

Exploring Graphdiyne - Dynamic Characterisation of the Surface Oxidation Mechanisms via ReaxFF-MD and Experiments

Graphdiyne (GDY) is an emerging two-dimensional carbon allotrope comprising unique sp1 and sp2 hybridisation, which has attracted extensive investigation into various applications, especially as battery component materials owing to its excellent electromechanical properties. However, GDY's thermal stability and oxidation behaviour have yet to be evaluated, which is crucial to safety in high-energy applications. The present study characterised the thermophysical properties of GDY via reactive molecular dynamics (MD-ReaxFF) and experimental measurement. The oxidation kinetics and decomposition behaviour were elucidated and benchmarked with graphene (GP) and graphyne (GY) to investigate the correlation between thermal stability and morphology of carbon nanomaterials. The simulation results revealed the initial oxidation mechanism of GDY sheets, where the cleavage of C-C bonds was observed at the acetylenic chain and could be identified as the weak spots of the structural stability. As for oxidation kinetics, GDY's experimental and numerical activation energy was found to be 173.1 and 133 kJ/mol, which is lower than 220.8 kJ/mol of GP. The current work pioneer investigated the thermal stability of GDY using both experimental and numerical approaches. Meanwhile, different oxidation mechanisms between GP and GDY were distinguished and demonstrated in detail.