Particle segregation phenomenon significantly affects the interaction of two feedstocks during coal and biomass co-gasification. The physical separation of the blended char of anthracite and corn stalk prepared under rapid pyrolysis conditions was performed based on the difference in raw material particle size. The physicochemical structures of chars were characterized by X–ray diffraction (XRD), Raman spectroscopy, and BET surface area analysis, while the gasification reactivity was determined using a thermogravimetric analyzer (TGA). Then, the internal relationship between structural parameters and gasification reactivity was explored by progressive grouping correlation method. Also, two calculation methods were used to quantify the synergistic effect. The reaction mechanism was further proposed and the gasification reaction kinetics was studied. The results demonstrated that graphitization degree followed a decreasing trend in the order of separated coal char, blended char, and separated stalk char. ID3/IG was regarded as a reliable indicator for predicting the reactivity of char gasification. The synergistic effect exhibited a dynamic transition from inhibition to promotion. The initial inhibition was attributed to pore blockage and active‑site occupation by polycyclic aromatic hydrocarbons (PAHs) generated from the polymerization of oxygen‑containing compounds. The consumption of carbon matrix and the catalytic gasification of both PAHs and char by active K convert the synergistic effect from inhibition to promotion. Kinetic analysis identified the Modified Volume Model as optimal for char gasification, with apparent activation energy decreasing markedly at higher blending ratios. This work provides insights into particle segregation and synergy in coal and biomass co‑gasification, which can guide process optimization.

Conventional diabetes management requires frequent invasive procedures such as finger-prick blood sampling and subcutaneous injections to coordinate glucose monitoring and medication. Here, we propose a novel, flexible, wearable, battery-free skin patch that synchronizes painless glucose monitoring and regulation capabilities with smartphone-mediated wireless control. This patch integrates bendable fluorescent hydrogel microneedles for minimally invasive glucose monitoring (50 to 450 mg/dL range) and thermoresponsive microneedles for metformin delivery. In diabetic mouse models, it accurately tracked interstitial glucose levels and, upon hyperglycemia detection, reduced blood glucose within 1 h (effects lasting 5–6 h). This system provides glucose monitoring with wireless data transmission and precise drug administration while eliminating pain, infection risk, and high costs. Its lightweight, disposable design offers a practical solution for improved diabetes care.

With the advantage of achieving simultaneous removal of dust and NOx, fibrous ceramic-based catalytic filter elements (CFEs) have emerged as important multifunctional materials in the field of high-temperature flue gas purification. However, the poor dispersion of the loaded catalyst remains the key bottleneck restricting the denitration performance of CFEs. In this work, acetylacetone, with its strong chelating capability, was employed as a complexing agent during the sol synthesis to regulate the hydrolysis and condensation of the titanium precursor and thus improve the catalyst’s dispersion. The action mechanism of acetylacetone and the structure-activity relationship of the catalysts prepared with different addition amounts of acetylacetone were systematically investigated. The results indicated that the addition amount of acetylacetone significantly affected the catalyst’s physicochemical properties and catalytic activity. At an optimal acetylacetone-to-butyl titanate molar ratio of 2, the titanium sol achieved a minimum average particle size of 149 nm. The corresponding catalyst exhibited good dispersion, large specific surface area, abundant V4+ species, and strong redox ability and surface acidity. Deviation from this optimal ratio (either a lower or higher dosage) increased the sol particle size, which exerted a negative impact on the catalyst’s microstructure. The CFE prepared with this optimal addition amount showed excellent catalytic activity, achieving over 90

Investigating the reaction mechanism between 5-methylfurfural (5-MF) and hydrogen (H) is crucial for understanding the pyrolysis of furan-based fuels. However, current kinetic data on 5-MF + H remains scarce, particularly regarding the influence of methyl side chains, has not been thoroughly studied. In this work, quantum chemical methods and kinetic methods were employed to construct the reaction potential energy surface (PES) and calculate kinetic data for 5-MF + H system. The study indicate that under the high-pressure limit, the total rate of initial H-addition reactions is higher than that of H-abstraction reactions across the entire temperature range. H-abstraction preferentially occurs at the aldehyde site, while the initial H-addition preferentially occurs at C(1) and C(4) site of furan ring. In the temperature range of 298-1300 K and 1atm, the total rate via H-addition dissociation mechanism is higher than that via H-abstraction mechanism. Moreover, the competition between these two reaction mechanisms intensifies progressively, such that when the temperature exceeds 1300 K, the total rate via H-abstraction mechanism surpasses that via H-addition mechanism, becoming the dominant reaction mechanism. The subsequent reaction pathways of these intermediates generated via Haddition dissociation mechanism were explored, along with their temperature and pressure dependences. A comparison with the furfural (FF) + H reaction system indicates that the introduction of methyl branches can significantly enhance the reaction rate. Comparative studies between 5-MF + H and furfural (FF) + H reveal that methyl group significantly enhances reaction rate via H-addition mechanism, and the temperature dependence of two systems is roughly consistent. A detailed kinetic model for 5-MF pyrolysis was constructed based on the calculated results of this work, and the model shows good agreement in predicting fuel consumption. Rate of production (ROP) analysis reveals that, for temperatures above 1300 K, H-abstraction reactions play a more significant role in fuel decomposition than that via H-addition dissociation mechansim, consistent with the calculated reaction kinetics.

Formaldehyde (HCHO) is a fundamental chemical feedstock with widespread industrial applications. The direct oxidation of methane by oxygen to formaldehyde (CH4 + 1/2O2 → H2 + HCHO) under mild conditions represents an attractive but challenging transformation, as it requires both activation of the inert C-H bonds of CH4 and suppression of overoxidation to products such as carbon dioxide. In this work, mass spectrometry experiments combined with theoretical calculations reveal that CoMoO+ cations can efficiently mediate this transformation at room temperature. The unique electronic structure of CoMoO+ facilitates the formation of a crucial CoMoOCH2+ intermediate during the reaction with CH4 and prevents methanol formation. In the subsequent oxidation reaction, the Mo atom in CoMoO+ serves as the active site for O2 adsorption, and both Mo and Co atoms act as electron donors to activate O2, leading to the formation of the C-O bond in formaldehyde. This work reports the first gas-phase example of achieving conversion of CH4 to HCHO and its radical derivatives by O2 at room temperature using heteronuclear non-noble metal cations. Remarkably, the CoMoOCH2+ cation maintains high reactivity after adsorbing one or two CH4 molecules. These findings provide new mechanistic insights into selective methane activation and conversion.

Neuromuscular electrical stimulation for limb rehabilitation therapy is limited by its low spatial precision and tendency to induce rapid muscle fatigue. To overcome these constraints, we present a fully implantable, wireless, and battery-free photostimulation patch for precise neuromodulation. This device utilizes ultrasound waves for both power delivery and control, eliminating the need for percutaneous leads or finite battery sources. Upon receiving encoded ultrasonic signals, the patch emits precise blue-light pulses to optogenetically stimulate target nerves, enabling cell-type-specific activation with high spatial resolution. We demonstrate the patch's efficacy in a murine model by successfully eliciting controlled muscle contractions in the lower limb. This is evidenced by graded electromyogram responses (0.6-1.37 mV) and corresponding joint angles (5 degrees-35 degrees) under increasing ultrasonic power (2-10 W), with the maximum joint angle of 35 degrees achieved at an optical power of 22.6 mW. The patch maintained stable performance over one minute of continuous stimulation, with no spectral shift toward fatigue-associated frequencies. Its miniaturized, soft design ensures chronic biocompatibility and stable performance in vivo. This technology establishes a new paradigm for limb rehabilitation therapies, providing an implantable optogenetic platform for precise, long-term neuromodulation without the constraints of conventional electrical stimulation or tethered optogenetic systems.

Exhaust gas recirculation (EGR) technology creates opportunities for chemical interactions between transportation fuels and NOx. In this study, 2-ethylfuran (2EF), a representative component of furan-based biofuels, was selected to systematically investigate its reaction kinetic characteristics with those of NO2. Rate constants over a wide temperature range of 298-2400 K were calculated using multistructural canonical variational transition-state theory (MS-VTST) combined with a multidimensional tunneling correction method. The results show that the reaction rate exhibits a strong temperature dependence across the entire temperature range. This dependence is determined not only by the structure of fuel molecules but also by whether O-atom or N-atom attack occurs. In the low-temperature range (298-800 K), the combined effects of multistructural torsional anharmonicity, variational effects, and tunneling effects do not outweigh the influence of energy barrier height on reaction rates, causing the order of the rate constants to still follow the energy barrier height trend. In both NO2-addition and H-abstraction mechanisms, the reactions involving N-atom attack on 2EF are kinetically dominant. Notably, the tunneling effect plays a significant role in H-abstraction reactions in the low temperature range (T ⩽ 500K). This study identifies key kinetic factors governing the reaction of furan-based biofuels with NO2, thereby providing crucial theoretical support for refining the interaction mechanism between oxygenated furan biofuels and NOX under EGR conditions.

Exhaust Gas Recirculation (EGR) technology creates opportunities for chemical interactions between transport fuels and NOX. 2-furfuryl alcohol was selected as a representative fuel component of furan biofuel to study reaction kinetics with NO2 in this work. A detailed potential energy surface is constructed using high-level quantum chemical calculation methods, and rate constants at 500-2500 K are calculated by combining transition state theory and Rice-Ramsperger-Kassel-Marcus/Master equation theory (RRKM/ME). The calculation results show that rate constants of some pathways via NO2-addition dissociation mechanism show different pressure dependence. We also discuss the kinetic characteristics of forming different isomers of HNO2 via Habstraction mechanism, as well as the differences in reaction rates via NO2-addition dissociation mechanism at various sites. Product yields and ignition delay times resulting from the interaction between 2FFOH and NO2 at different concentrations are predicted. This work provides support for further improvement of kinetic mechanism underlying interactions between biofuels and NOX.

With the accelerated deployment of new energy vehicles and the global pursuit of carbon neutrality and carbon peaking goals, lithium iron phosphate (LFP) batteries have become a dominant technology in the energy storage market. The rapid expansion in their production and application has led to a surge in the number of spent LFP batteries, raising urgent concerns regarding resource recovery and environmental sustainability. This review provides a comprehensive overview of recycling technologies for spent LFP batteries, which are categorized into three major routes: (i) conventional metallurgical recycling, including pyrometallurgical and hydrometallurgical processes; (ii) direct regeneration strategies, such as electrochemical and solid-state approaches; and (iii) emerging green technologies, which leverage external fields or novel eco-friendly solvents to enhance recovery efficiency. The fundamental mechanisms, advantages, and limitations of each approach are systematically analyzed and compared. Finally, we also discuss current challenges and future directions for developing high-efficiency, low-cost, and environmentally benign recycling systems. These technological advances are expected to not only promote resource circularity and reduce ecological burdens but also provide a solid foundation for the sustainable evolution of the lithium-ion battery industry.

ABSTRACT Room‐temperature conversion of CO 2 into value‐added multi‐carbon products (C 3 or C 3+ species) remains a major challenge due to poor selectivity and limited C−C coupling pathways. Using mass spectrometry, photoelectron imaging spectroscopy, and density functional calculations, we identify the 4 f ‐metalla‐aromatic anion PrB 2 C 2 − , which—despite lacking a C─C bond—exhibits σ and π double aromaticity involving a 4 f atom. We show that PrB 2 C 2 − reacts with CO 2 at room temperature to generate C 3 B 2 O 2 − with a C─C─C backbone. The C 3 ‐chain formation occurs in three stages involving two distinct C−C coupling steps enabled by flexible Pr− X bonding ( X = B, C, O) and Pr‐centered electron shuttling. The unique structure of PrB 2 C 2 − directs CO 2 activation toward C─C─C coupling rather than CO release. These findings deepen the understanding of f ‐block‐mediated small‐molecule activation and provide a new and tailored route for producing products with C─C bonds via CO 2 conversion.

The decomposition kinetics and reaction network of 1-phenylethyl hydroperoxide (1-PEHP), a key intermediate in the low-temperature oxidation of ethylbenzene, were investigated experimentally and theoretically. High-purity 1-PEHP was synthesized and its pyrolysis was studied in a jet-stirred reactor with toluene as OH radical scavenger. The pyrolysis experiments were conducted at 450–700 K and 1atm and the reaction products were analyzed by synchrotron vacuum-ultraviolet photoionization mass spectrometry (SVUV-PIMS). The decomposition rate constants of 1-PEHP were determined from the decay curve of 1-PEHP by assuming first-order kinetics. The measured rate constants agree well with the reported Arrhenius expression for organic hydroperoxides in the literature. The thermal decomposition and subsequent reaction pathways of the 1-phenylethyloxide radical were further explored using quantum chemical calculations. Based on these results, an optimized kinetic model was developed. The updated model reproduces well the experimental species profiles and provides improved predictions for benzaldehyde, acetophenone, ethylbenzene, styrene, and bibenzyl. Reaction pathway analysis reveals that 1-PEHP decomposition is dominated by O–OH bond dissociation, followed by benzaldehyde formation via β-scission of the C6H5CH(O·)CH3 radical. The modified model enhances understanding of the low-temperature oxidation mechanism of short-chain aromatic hydrocarbons and provides valuable kinetic data for modeling low-temperature oxidation of ethylbenzene.Novelty and significance statement: Despite its recognized role in ethylbenzene low-temperature oxidation, the decomposition kinetics of 1-phenylethyl hydroperoxide (1-PEHP) have not previously been determined on a species-specific basis, and current mechanisms rely on rate estimates derived from alkyl hydroperoxides. This study provides direct rate constants for 1-PEHP O–OH bond dissociation and establishes the decomposition pathways of the corresponding 1-phenylethyloxide radical using quantum chemical calculations. The resulting rate coefficients were incorporated into a refined kinetic model, leading to changes in reaction networks and improved agreement with experimentally observed aromatic product distributions. In particular, the analysis quantifies the dominance of benzaldehyde-forming channels and clarifies their coupling with benzyl radical chemistry. By replacing analogy-based parameters with experimentally and theoretically calculated values, this work reduces uncertainty in aromatic hydroperoxide chemistry and strengthens the mechanistic basis of low-temperature oxidation models for ethylbenzene and related fuels.

Efficient degradation of organic pollutants in wastewater is crucial for environmental protection, yet the development of low-energy or even energy-free treatment technologies remains highly desirable. With the increasing pollution load driven by economic growth, conventional centralized wastewater treatment processes suffer from high energy consumption and limited applicability, making them unsuitable for decentralized and in-situ applications. Therefore, developing low-energy treatment strategies that can operate in natural environments is of great importance. Here, a droplet-driven self-powered system for organic pollutant degradation is proposed. Falling wastewater droplets interact with UiO-66 (University of Oslo-66)-based composites supported on carbon felt (Al-PTFE-UiO-66@CF), converting mechanical energy into electricity and triggering in-situ electrochemical reactions. Electron transfer at the superhydrophobic PTFE solid-liquid interface activates dissolved oxygen. Reactive oxygen species, including hydrogen peroxide (H2O2), hydroxyl radicals (·OH), and superoxide radicals (·O2-), are generated in the presence of UiO-66 and enable synergistic degradation of organic pollutants. After eight cycles, the system achieves degradation efficiencies of 90%, 83%, and 80% for rhodamine B, crystal violet, and methyl orange, respectively. The droplet-induced interfacial electrochemical process enhances electron transfer and promotes the generation of strong oxidative radicals, leading to significantly improved degradation rates. Overall, this work presents a nearly zero-energy self-powered wastewater treatment strategy and offers a promising solution for efficient water purification in areas without electricity and decentralized systems.

Surface contamination on robotic hands and electronic skin poses a growing biosafety concern in medical care, laboratory operation, food processing, and human-machine interaction. Conventional disinfection strategies, such as chemical disinfectants, ultraviolet irradiation, and antibacterial coatings, often require external energy input, cause chemical residues, or show limited compatibility with flexible robotic surfaces. Therefore, developing a self-powered, on-demand, and in situ disinfection strategy for robotic electronic skin is highly desirable. Here, a droplet-driven self-powered antibacterial electronic skin based on an Al-FEP-PPyNW-PM (an Al needle electrode-integrated superhydrophobic FEP-PPy nanowire-PDMS@MXene multilayer film) is proposed. Water droplets naturally impact the multilayer film, converting droplet kinetic energy into electricity and triggering antibacterial reactions on robotic hands. The superhydrophobic FEP layer promotes rapid droplet contact–separation and enhances interfacial charge generation. The Al needle electrode supports charge collection and electron transfer. The PDMS@MXene substrate provides a flexible conductive network and piezoresistive sensing capability. The PPy nanowire tips amplify the localized electric field near bacteria. Droplet-induced electron transfer activates dissolved oxygen and produces reactive antibacterial species, including hydrogen peroxide, hydroxyl radicals, and superoxide radicals. These species synergize with localized electric-field-induced membrane disruption to achieve rapid bacterial inactivation. The system exhibits stable electrical output under repeated droplet impact and shows efficient antibacterial performance against both Gram-negative and Gram-positive bacteria. Meanwhile, the PDMS@MXene@PPy composite demonstrates reliable piezoresistive sensing, enabling the film to function as an integrated electronic skin. Overall, this work integrates droplet energy harvesting, ROS-mediated disinfection, localized electric-field enhancement, and pressure sensing into a multifunctional robotic interface, offering a promising strategy for self-disinfecting robotic hands without external power or chemical disinfectants.

Lead-containing wastewater poses serious environmental and health risks. Conventional Pb2+ removal methods often require external power, chemical reagents, or centralized treatment facilities. In this work, we develop a droplet-driven self-powered Pb2+ extraction unit (PUE) for in-situ lead removal. The PUE film adopts a three-layer Al-FEP-CF@ZIF-67@Cu@MXene-S structure. The Al electrode collects droplet-induced electrons, the superhydrophobic FEP layer promotes droplet rebound and interfacial charge separation, and the CF@ZIF-67@Cu@MXene-S layer provides Pb2+ adsorption sites, conductive pathways, and reduction interfaces. ZIF-67@Cu improves Pb2+ adsorption and reduction activity, MXene accelerates electron transport, and thiourea modification introduces sulfur-containing binding sites for selective Pb2+ capture. Under droplet impact, the device produces an open-circuit voltage of about 300 V and a short-circuit current up to 600 μA. The PUE system achieves a maximum Pb2+ extraction capacity of 242 mg/g, maintains high selectivity against competing ions, and operates effectively over pH 3-9. Product characterization confirms localized Pb deposition on the functional electrode, with crystalline PbO, Pb3O4, and PbO2 formed after extraction. DFT calculations reveal that thiol groups selectively bind Pb2+ through Pb-S coordination, while Cu-assisted electronic regulation enhances interfacial charge transfer. This work provides a compact and self-powered strategy for decentralized lead-containing wastewater treatment.

Room-temperature conversion of CO2 into value-added multi-carbon products (C3 or C3+ species) remains a major challenge due to poor selectivity and limited C-C coupling pathways. Using mass spectrometry, photoelectron imaging spectroscopy, and density functional calculations, we identify the 4f-metalla-aromatic anion PrB2C2 -, which-despite lacking a C─C bond-exhibits σ and π double aromaticity involving a 4f atom. We show that PrB2C2 - reacts with CO2 at room temperature to generate C3B2O2 - with a C─C─C backbone. The C3-chain formation occurs in three stages involving two distinct C-C coupling steps enabled by flexible Pr-X bonding (X = B, C, O) and Pr-centered electron shuttling. The unique structure of PrB2C2 - directs CO2 activation toward C─C─C coupling rather than CO release. These findings deepen the understanding of f-block-mediated small-molecule activation and provide a new and tailored route for producing products with C─C bonds via CO2 conversion.

Obstructive sleep apnea (OSA), with the most direct symptom of snoring, is a common disorder that leads to intermittent hypoxia and cardiovascular risk. Here, we present a wearable borophene/PVDF (polyvinylidene fluoride) composite film integrated into a closed-loop OSA monitoring and intervention system. The composite film exhibits a piezoelectric coefficient of 31.9 pC·N-1, achieving effective biomechanical signal transduction within ±5% performance degradation after 10 000 compression or bending cycles. When attached to the neck, the composite detects biomechanical signals with high fidelity. Using Mel spectrogram features and a residual neural network-Transformer classifier, we attain 95.6% multiclass biomechanical signals recognition accuracy. Upon snoring detection, a controlled electrical stimulation pulse contracts the genioglossus muscle to restore normal breathing. The non-invasive intelligent closed-loop monitoring and intervention system for OSA demonstrates the application potential of borophene-based piezoelectric composites in next-generation bioelectronics.

Uranium (U) is essential for the nuclear power industry and plays an important role in decarbonizing the energy supply. However, concern regarding the sustainability of U supply is growing, as conventional U ore reserves are scarce and common mining practices have a notable environmental footprint. Exploring alternative U sources and developing sustainable extraction methods are therefore desired. Here we show a spontaneous U extraction strategy based on droplet falling. Specifically, naturally falling salt-lake water droplets interact with a film of aluminium-fluorinated ethylene propylene-chitosan coated on carbon felt, converting mechanical energy into electricity and driving an in situ electrochemical process for spontaneous U extraction. Electrons released at the solid-liquid interface on a superhydrophobic fluorinated ethylene propylene surface reduce U(VI) adsorbed by chitosan to U(IV), ultimately forming U(VI) precipitates. Field experiments conducted in real salt-lake environments with high salinity confirm the scalability and robustness of droplet U extraction, yielding magnesium uranate (MgU2O7) and sodium polyuranate (Na2U7O22) as the main products. A multistep device reduces the U concentration of salt-lake water from 173 mu g l-1 to 34 mu g l-1 (extraction efficiency of 80.3%) with minimal extraction of co-existing ions. Overall, this work offers a viable pathway to sustainable U resource extraction.

Efficient hydrogen storage remains a critical challenge for realizing a sustainable hydrogen economy. Solid-state metal hydrides offer a promising solution. This work presents a comprehensive density functional theory (DFT) investigation into the structural, mechanical, electronic, optical, and, crucially, hydrogen storage properties of novel ternary hydrides, XMgNiH4 (X = Sr, Ca). The research results of this work confirm their structural and mechanical stability (negative formation enthalpies, Born stability criteria). Electronic property calculations reveal both compounds are direct band gap semiconductors with potential for multifunctional applications, exhibiting strong optical absorption in the visible spectrum. Most importantly for practical applications, these hydrides exhibit highly favorable hydrogen desorption temperatures of 336.5 K (63.3 °C) for SrMgNiH4 and 326.1 K (53.0 °C) for CaMgNiH4, coupled with gravimetric hydrogen storage capacities of 2.31 wt% and 3.16 wt%, respectively. These findings position XMgNiH4 (X = Sr, Ca) as stable, semiconducting materials with exceptional near-ambient hydrogen desorption characteristics, representing a significant advance in the search for practical solid-state hydrogen storage. This work provides a crucial theoretical foundation for the rational design and future experimental realization of next-generation magnesium-nickel-based materials for sustainable hydrogen energy systems.

The pyrolysis of methyl methacrylate (MMA, C5H8O2 ) was investigated in a flow tube reactor under pressures of 30 Torr and 760 Torr. Pyrolysis products were identified and quantified using synchrotron radiation vacuum ultraviolet photoionization mass spectrometry (SVUV-PIMS), and their mole fractions were quantitatively determined. The pressure-dependent and temperature-dependent rate constants of unimolecular reactions of MMA were calculated with transition state theory and the RRKM theory. Based on these theoretical calculations, a detailed MMA pyrolysis mechanism with 109 species and 678 reactions was developed to simulate the pyrolysis experiment. The simulation results demonstrate that the proposed mechanism accurately predicts the formation and consumption patterns of various reactants during MMA pyrolysis. Through rate-of-production analysis, it was found that the consumption of MMA primarily proceeds via unimolecular reactions at both 30 Torr and 760 Torr. Notably, H-abstraction reactions followed by β-scission play a more significant role in the pyrolysis process at 760 Torr compared to 30 Torr. This work provides a pressure-dependent kinetic framework for MMA pyrolysis and offers a useful basis for the kinetic description of PMMA thermal decomposition and flammability.Novelty and significance statementThis study establishes a pressure-dependent kinetic description of MMA pyrolysis by integrating SVUV-PIMS measurements with RRKM-based rate calculations. The key advance is the direct connection between species-resolved product distributions at 30 and 760Torr and pressure-dependent unimolecular decomposition kinetics. This enables the pressure-induced shift from unimolecular bond fission to radical-driven H-abstraction/β-scission chemistry to be resolved mechanistically. Overall, the present work provides new validation targets and a more reliable kinetic basis for modeling MMA thermal degradation.

In this work, based on the ab initio method, the reaction mechanism of the low-temperature oxidation of 2- furfuryl alcohol (2FFOH) is studied. (2-furyl)(hydroxy)methyl (furylCHOH, labeled as R) and O-2 were taken as the bimolecular reactants, and the energy diagram was determined by a high-level quantum chemical method (CCSD(T)/ CBS//M05-2X/jun-cc-pVTZ). The equilibrium geometry and vibrational frequencies of the reactants, intermediates, transition states, and products were determined by the M05-2X/jun- cc-pVTZ method. Then, the Rice-Ramsperger-Kassel-Marcus/Master equation method was used to calculate the temperature- and pressure-dependent rate coefficients. O-2 addition to furylCHOH needs to overcome energy barriers of 2.35-7.26 kcal/mol to generate three kinds of peroxide radicals, 2-[(2-furyl)(hydroxy)methyl]dioxidanyl (RO2 alpha), 2- {2-[(Z)-hydroxymethylidene]-2,3-dihydro-3-furyl}dioxidanyl (RO2 gamma) and 2- {5-[(Z)-hydroxymethylidene]-2,5- dihydro-2-furyl}dioxidanyl (RO2 epsilon). The calculation results show that peroxide RO2 pound is the main product when the reaction temperature does not exceed 800 K at 1 atm. Moreover, furfural (P21) and HO2 become dominant when temperature is above 800 K at 1 atm, which are formed via concerted HO2 elimination mechanism of three peroxides. The slow reaction rate of RO2 alpha -> INT1 via an intramolecular 1,5 H-shift indicates the trend of low oxidation reactivity of 2FFOH.