Active Oxygen Species Research Articles

Identifying Active Oxygen and Copper Species in Cu/CeO2 Catalysts Using Raman and UV–Vis Modulation Excitation Spectroscopy

Identifying Active Oxygen and Copper Species in Cu/CeO₂ Catalysts Using Raman and UV–Vis Modulation Excitation Spectroscopy

Tuning the Active Oxygen Species of Two-Dimensional Borophene Oxide toward Advanced Metal-Free Catalysis.

Two-dimensional (2D) borophene materials are predicted to be ideal catalytic materials due to their structural analogy to graphene. However, the lack of chemical functionalization of borophene hinders its practical application in catalysis. Herein, we reported a massive production of freestanding few-layer 2D borophene oxide (BO) sheets with tunable active oxygen species by a moderate oxidation-assisted exfoliation method. State-of-the-art characterizations demonstrated the evolution of active oxygen species from surface B-O species at the initial stage to the intermediate BxOy (1.5 < x/y < 3) species and eventually to bulk B2O3 with an increasing oxidation duration. As a result, the 2D BO sheet with enhanced B-O species exhibited a strikingly high catalytic activity for the aerobic oxidation of benzylamine into N-benzylidenebenzylamine. The formation rate of imine reaches as high as 29.7 mmol gcatal-1 h-1 under mild reaction conditions, higher than that of pristine borophene, boron oxides, graphene oxide, and other metal/metal-free catalysts in the reported literature. Density functional theory calculations further revealed the critical role of surface B-O species, which favor the adsorption and N-H activation of benzylamine for high activity and suppress the deep dehydrogenation, yielding an outstanding imine selectivity (>90%). This work paves the route for a moderate and scalable synthesis of few-layer BO sheets with highly active B-O species toward advanced metal-free catalysis beyond graphene.

Boosting SO2-tolerance of Mn-doped CeO2-ZrO2 for Hg catalytic oxidation via NaOH etching

Manganese-doped CeO2-ZrO2 solid solution (CZM) is a prominent sorbent for extracting Hg0 from flue gas, operating optimally around 150 °C, but impaired by SO2 exposure. In this research, we apply a hydrothermal method, employing a sodium hydroxide (NaOH) solution, to enhance CZM's SO2 resilience. The detrimental effect of SO2 on CZM primarily arises from the reduction of active oxygen species, diminishing Hg0 removal efficacy. After conducting a 10-hour test in the atmosphere comprising N2, 6 %O2, and 500ppmSO2, the mercury removal efficiency of the unmodified CZM significantly decreased from ∼99.5 % to ∼26.0 %. Conversely, the modified sorbents, designated as CZM-1M, demontrasted enhanced stability, with its mercury removal efficiency modestly reducing from ∼97 % to ∼60 %. We then conducted comprehensive characterizations of both sorbents to understand the mechanism behind this improved SO2 tolerance. In CZM-1M, we noted an enhanced conversion rate from Ce4+ to Ce3+, a key factor in boosting the production of active oxygen species, necessary for Hg0 oxidation. Additionally, the formation of SO3 - a result of the interaction between the abundant oxygen species and SO2 - emerged as a novel active site that further promoted Hg0 oxidation. This shift in active site offers a pathway for enhancing SO2 resistance in such material.

Novel oxygen vacancies-rich 3D porous ZnO for highly sensitive 3-hydroxy-2-butanone biomarker gas sensors

Listeriosis can cause human death via infection by Listeria monocytogenes (LMs) with a high fatality rate of 20–30 %. Detection of 3-hydroxy-2-butanone (3H-2B) biomarker of LMs can achieve estimation of LMs content, which is of great significance for human health. Exploring porous metal oxide semiconductors (MOSs) with rich vacancies towards 3H-2B sensing is quite promising for achieving this goal. Herein, we report a highly sensitive 3H-2B sensor based on novel 3D porous ZnO with rich oxygen vacancies which was facilely obtained by sacrificing Zn foam in oxalic acid and subsequent thermal decomposition. The ZnO sensor displays ultrahigh sensor response of Ra/Rg = 328@5 ppm, super-low detection limit of 0.001 ppm, excellent cycling stability and selectivity and good linear response at 120 °C, showing great potential for precise detection of 3H-2B biomarker. The porous structure and increased oxygen vacancies contribute greatly to the adsorption of active oxygen species therefore the sensing reactions on ZnO surface, which accounts for the high sensing performance. Our work provides an ingenious strategy to produce novel 3D ZnO with rich oxygen vacancies as well as new insights for boosting the detection of LMs.

Engineering of in-plane SnS2–SnO2 nanosheets heterostructures for enhanced H2S sensing

In-plane heterostructures has attracted considerable interest due to exceptional electron transport properties, high specific surface area, and abundant active sites. However, synthesis of in-plane SnS2–SnO2 heterostructures are rarely reported, and the deep investigation of the fine structure on reactivity is of great significance. Here, we propose partial in-situ oxidation strategy to construct the in-plane SnS2–SnO2 heterostructures and the surface properties, the ratio of two components can be finely tuned by precisely adjusting the treatment temperature. In particular, the SnS2–SnO2 heterostructures formed after annealing of SnS2 nanosheets at 350 °C exhibits a unique electronic structure and surface properties due to rich grain boundaries, which exhibits excellent gas sensing performance to H2S (Ra/Rg = 169.81 for 5 ppm H2S at 160 °C, fast response and recovery dynamic (41/101 s), excellent reliability (σ = 0.01) and sensing stability (φ = 0.11 %)). Notably, the in-plane heterostructures endow the material with abundant grain boundaries and effectively regulates the electronic structure of the Sn p-orbital, which facilitate the formation of active oxygen species (O−(ad)), thus contributing to the sensing performance. Our work provides a promising platform to design in-plane heterostructures for various advanced applications.

Three-dimensional porous SiC/BDD electrode with long-term robustness and enhanced electrochemical degradation performance for refractory organic pollutants

Boron-doped diamond (BDD) electrodes with a three-dimensional (3D) porous network structure can overcome the mass transfer limitations and increase substantially the utilization rate of active oxygen species. Nonetheless, the 3D porous network structure was invariably built using metallic substrates, which inherently have inferior stability because of their non-corrosion resistance and the severe thermal mismatch between BDD films and substrates. Herein, we reported, for the first time, the use of a commercially porous silicon carbide (SiC) as the substrate to construct a 3D SiC/BDD electrode to simultaneously alleviate the problematics of substrate corrosion and thermal mismatch. This novel electrode exhibited a long-term service lifetime of 800 h in 3 M H2SO4 under the current density of 50 mA cm−2, over 500 times longer than the conventional metallic substrate-based BDD electrodes. The optimum p-SiC/BDD electrode exhibited a high oxygen evolution potential of 2.04 V vs. SHE, a low charge transfer resistance of 18.4 Ω, a high mass transfer coefficient of 2.78 × 10−5 m s−1, and a thin diffusion layer thickness of 25.2 μm. The proposed electrode had a threefold larger pseudo-first-order reaction rate constant than a flat BDD electrode, although it consumed just a fourth of the latter’s electric energy. The superior performance was attributable to an increased mass transfer rate confirmed by computational fluid dynamics (CFD) simulations as well as a high yield of reactive oxygen species verified by electron spin resonance (ESR). Furthermore, the proposed SiC/BDD electrode could work effectively under different water matrices in the presence of diverse salt electrolytes, thus paving a new avenue for the structure design of robust non-active anode materials.

Temperature-induced evolution of CuOx clusters in CuOx/TiO2 catalyst for boosting auto-exhaust oxidation

Developing non-noble metal oxides, replacing platinum group catalysts for auto-exhaust purification, where their usage amount exceeds 40 % of global demand, remains a challenge. Herein, we presented a combined approach on the synthesis and application of robust CuOx/TiO2 catalysts with ultra-fine CuOx clusters (ca. 1 nm). The strong interaction between CuOx and TiOx induces favorable interfacial charge accumulation, facilitating the extraction of the interfacial oxygen atoms in Cu2-x-O-Ti4-y chains and the surface lattice oxygen on CuOx clusters. Isotope 18O2 experiments and DFT calculations jointly confirmed that these oxygen atoms preferentially participate in the oxidation through the Mars-van Krevelen mechanism below 250 °C. The resulted oxygen vacancies facilitate the adsorption and activation of O2 molecules, which will participate the oxidation above 250 °C through Eley-Rideal mechanism. The increase in the temperature also drives the synergy of active oxygen species in the interfacial Cu2-x-O-Ti4-y bond chains and on CuOx clusters, cooperatively promoting the conversion of NO to NO2. As a result, the CuOx/TiO2 catalyst exhibits exceptional catalytic performance in soot oxidation, with a four-fold higher reaction rate (4.17 μmol g−1 min−1) than that of single-atom Cu₁-TiO2 catalyst. Such findings provide a novel strategy for the advancement of Cu-based cluster catalysts in environmental applications.

High-Valence Mn MOF Inspired by Laccase Mediators Enables Versatile Nature-Mimicking Catalysis.

In nature, active Mn3+ -ligand complexes produced by laccase catalyzed oxidation can act as the low-molecular mass, diffusible redox mediators to oxidize the phenolic substrates overcoming the limitations of natural enzymes. Learning from the metal-ligand coordination of natural functional units, high-valence Mn metal-organic framework (Mn MOF) is constructed to simulate the catalysis in natural mediator system. Benefiting from the characteristics of nanoscale size, rich metal coordination unsaturated sites, and mixed valence state dominated by Mn(III), Nano Mn(III)-TP exhibits superior laccase-mimicking activity, whose Vmax (maximal reaction rate) is much higher than that of natural laccase. Referring to natural systems, relevant free radical experiments prove that the material induces the production of active oxygen species with the assistance of carboxylic acid, and active oxygen species further oxidize phenolic substrates. Based on its robust performances, the primary oxidative degradation of an emerging pollutant triclosan (TCS) is creatively applied, an important antiasthmatic medicine terbutaline sulfate (TBT) detection, and the synthesis of non-toxic and black near-natural dyes for dyeing. By simulating the essential mediators of natural enzymatic catalysis, an Mn MOF-based material that demonstrates multiple novel applications is successfully developed, which introduces a new reliable strategy for achieving versatile nature-mimicking catalysis.

Revealing Enhanced Active Oxygen Formation by Incorporating Chromium into Nickel Hydroxide Nanosheets for Improved Oxygen Evolution Reaction.

Nickel-based oxyhydroxides have emerged as promising catalysts for the oxygen evolution reaction (OER) among Earth-abundant metals. While the incorporation of foreign elements is recognized to enhance catalytic activity, the origin of this enhancement is still debated. We synthesize and examine Ni hydroxide nanosheets, both with and without Cr doping, to elucidate the underlying enhancements. Operando UV-vis and Raman spectroscopy are employed to unravel the behavior of the catalysts. The Cr doping facilitates the oxidation of Ni, resulting in the generation of active oxygen species. The enriched active oxygen species improves OER performance through a lattice oxygen-mediated pathway in Fe-free KOH, and further contribute to the creation and increased activity of FeOxHy sites in the presence of Fe impurities. This work provides a mechanistic understanding of the performance enhancement in Ni-based catalysts through Cr doping and suggests a strategy for the design of more efficient catalysts in the future.

Cu‐Doped 0D Bi2WO6 Nanoparticles for Efficient Visible‐Light‐Driven Photocatalytic Tetracycline Degradation

AbstractBismuth‐based photocatalysts have been widely employed in the photocatalytic degradation of organic pollutants in wastewater. However, the lack of rational structural design and the slow generation of active free radicals have hindered its efficiency. Here, we stabilized Bi2WO6 nanoparticles by wrapping them with hydroxyl groups, introduced metal Cu doping, and underwent an annealing process to construct Cu‐BiNP nanocatalysts with exposed active sites. Under visible light irradiation, 0.03Cu‐BiNP achieved a 94.5% TC degradation efficiency, which is 15.8 times higher than the rate of bulk BiWO. The 0D structure endows Cu‐BiNP with ample opportunities for O2 adsorption and activation, and Cu atomic doping reduces the bandgap and increases the oxygen vacancy, promoting the generation of active oxygen species. This work demonstrates the rapid charge separation and activation of O2 to generate active oxygen species by 0D bismuth‐based nanocatalysts in photocatalytic oxidation reactions, providing a scalable nanocatalyst platform for TC photocatalytic degradation.

By-product distribution and cytotoxicity assessment of ZnO-assisted photocatalytic degradation of Reactive Blue 250 dye

This research examined the effectiveness and feasibility of utilizing ultraviolet (UV) assisted photo-catalysis to treat wastewater effluents from textile production containing reactive blue 250 (RB 250) dye. Molecular oxygen and various active species like O2•−, HO2•, H2O2 and •OH play crucial roles in the degradation process. Additionally, the degradation of dyes is influenced by several factors, including dye concentration, duration of UV irradiation, pH levels, concentration of H2O2, and the catalyst. The concentration of H2O2 and catalyst dose for the decolorization was studied at 0.6 mL and 0.5 g respectively. The discoloration was higher at low dye concentration, high H2O2 concentration, acidic conditions and high catalyst concentration. The maximum degradation (97 %) of RB 250 dye was obtained in the presence of zinc oxide nanoparticles within 90 min. The extent of decolurization of the dye was determined by UV-Vis spectroscopy. Fourier transform infrared spectroscopy (FTIR) was employed to analyze the changes in functionalities after degradation. The disappearance of characteristic peaks associated with specific groups within the dye molecule confirmed the extensive degradation of RB 250 dye. LCMS analysis was conducted to examine the intermediates and a mechanistic degradation pathway was subsequently proposed. The cytotoxicity of the irradiated dye samples was evaluated through a hemolytic test both pre and post-treatment. Taken together, the findings suggest that the UV/H2O2/ZnO treatment represents a promising approach for effectively degrading RB 250 dye.

Enhanced Antibiotic Degradation Using rGO Composites under Visible Light Photocatalysis

A robust reduced graphene oxide (rGO), polyaniline (PANI) with calcium (Ca) and magnesium (Mg) bimetallic nanocomposite was successfully prepared using an in-situ chemical facial reducing method and named rGO@PANI-Ca:Mg. Various spectroscopic techniques, including XRD, SEM, TEM, XPS, and supplementary methods, were utilized to characterize the catalyst phase, microstructure, and optical attributes. The composite's photocatalytic efficiency was assessed by degrading antibiotics such as ciprofloxacin (CP) and tetracycline (TC) using calcium peroxide (CaO2) under visible light irradiation. The rGO@PANI-Ca:Mg composite demonstrates superior degradation efficiency for CP, 45%, and for TC, 70%, achieving a correlation coefficient R² of 0.94 and 0.991 respectively. This performance surpasses that of pristine GO, rGO, and rGO@PANI. The heightened photocatalytic activity is ascribed to forming a heterojunction, effectively mitigating electron-hole pair recombination. The incorporation of CaO2 promotes the generation of additional active reactive oxygen species (ROS), particularly OH·, ·O2−, e-, h+, as verified by radical scavenging experiments, indicating an enhancement in the degradation and a potential mechanism is also suggested. The degradation rate of TC, CP, and real wastewater (RW) is about 71%, 45 %, and 40.98 %, respectively. The composite demonstrates stability and reusability for up to three catalytic cycles. Our experiments also showed that when bacteria were treated with a 2 mg catalyst, the minimum inhibitory concentration (MIC) was determined to be at a 10-3 dilution. This MIC value represents the lowest concentration at which the catalyst effectively inhibited bacterial growth, as evidenced by clear inhibition zones.

In-situ realtime study of zinc selenide nanoparticles sustained by polypyrrole in alkaline water oxidation

Interest in metal electrodeposition for synthesizing customized nanomaterials has resurged, particularly for applications such as sensors and fuel cells. The present study involved the synthesis of ZnSe nanoparticles (via hydrothermal method) while polypyrrole and novel composite Ppy@ZnSePpy@Ppy (via sequential electrodeposition technique) on a glassy carbon (GC) electrode and their physiochemical, electrochemical, and operando spectro-electrochemical characterizations towards oxygen evolution reaction (OER). Results indicated that ZnSe nanoparticles are well embedded within the Ppy layers and during OER the composite electrocatalyst approached 398 mV at 10 mA cm−2 and exhibited Tafel value (b ∼ 75 mV dec−1) with ECSA (0.03) which shows better results than other two. In addition, the operando spectro-electrochemical spectra of the composite revealed the significant generation of active intermediate oxygen species of selenium and Zn2+. The important feature of the current work is the disclosure of Se's questionable role and species involved in OER found to be Se4+.

Copper-doped orange peel biochar activated peroxydisulfate for efficient degrading tetracycline: The critical role of C-OH and Cu.

The usage of biomass waste has aroused great concern in water purification. In this study, copper-doped orange peel biochar (Cu-OPB) prepared by one-step carbonization was firstly used to activate peroxydisulfate (PDS) to eliminate tetracycline (TC). The optimized Cu-OPB showed great activation ability for PDS and could degrade 93.7% of TC at pH 9.07. The presence of H2PO4-, Cl-, and HCO3- did not affect the degradation, while HA and SO42- inhibited TC degradation. SO4•-, •OH and 1O2 were confirmed as the primary active oxygen species in the Cu-OPB/PDS system. Moreover, Cu and the C-OH functional groups on the surface of Cu-OPB played a critical role in the activation by accelerating the electronic migration between Cu-OPB and PDS in the catalytic system. 15 possible intermediate products were found and three feasible degradation pathways were proposed. The toxicity of aquatic organisms of TC was reduced. Furthermore, Cu-OPB could be used as an economically efficient and environmentally friendly catalyst for PDS activation to degrade organic pollutants.

Dysregulation of lipid metabolism in the liver of Tspo knockout mice

The translocator protein, TSPO, has been implicated in a wide range of cellular processes exerted from its position in the outer mitochondrial membrane from where it influences lipid metabolism and mitochondrial oxidative activity. Understanding how this protein regulates a profusion of processes requires further elucidation and to that end we have examined lipid metabolism and used an RNAseq strategy to compare transcript abundance in wildtype and Tspo knockout (KO) mouse liver. The levels of cholesterol, triglyceride and phospholipid were significantly elevated in the KO mouse liver. The expression of cholesterol homeostasis genes was markedly downregulated. Determination of the differential expression revealed that many genes were either up- or downregulated in the KO animals. However, a striking observation within the results was a decrease of transcripts for protein degradation proteins in KO animals while protease inhibitors were enriched. When the entire abundance data-set was analysed with CEMiTool, and revealed a module of proteins that were under-represented in the KO animals. These could subsequently be formed into a network comprising three interlinked clusters at the centre of which were proteins of cytoplasmic ribosomes with gene ontology terms suggesting impairment to translation. The largest cluster was dominated by proteins of lipid metabolism but also contained disparate systems of iron metabolism and behaviour. The third cluster was dominated by proteins of the electron transport chain and oxidative phosphorylation. These findings suggest that TSPO contributes to lipid metabolism, detoxification of active oxygen species and oxidative phosphorylation, and regulates mitochondrial retrograde signalling.

Highly efficient activation of peroxymonosulfate via KOH-activated Fe@NC for the degradation of bisphenol A.

In this study, the KOH-modified Fe-ZIF-derived carbon materials (Fe@NC-KOH-x) were designed for Fenton-like systems to enhance bisphenol A (BPA) removal from wastewater. Compared with the Fe@NC without KOH activation, the pore structure, BET (Brunner-Emmet-Teller) surface area, and oxygen-containing functional group of KOH-activated Fe@NC-KOH-x are dramatically improved, which increases the adsorption and catalytic performance. The Fe@NC-KOH-900/PMS system showed significant BPA removal reactivity across wide pH ranges and low doses of Fe@NC-KOH-900. Interestingly, our findings indicated that the removal effectiveness of BPA improved when PMS was introduced following the saturation adsorption of Fe@NC-KOH-x, as compared to the simultaneous introduction of Fe@NC-KOH-x and PMS. More particularly, through regression analysis, we found that the proportion of reactive species in the Fe@NC-KOH-x/PMS system changes with the increase of pyrolysis temperature, and there was a certain relationship between structure-function and active species in the Fe@NC-KOH-x/PMS system. O-C = O, Fe-N4, C-O, and pyrrolic N in Fe@NC-KOH-x lead to the generation of •OH, and SO4-•, C = O, Fe-N4, and defect are closely related to FeIV = O, and the formation of 1O2 is affected by Fe-N4, graphite N, C = O, and defect. Also, the density functional theory (DFT) calculation and the potential correlation between catalyst active centers and reactive oxygen species indicate that Fe-N4 is the main active site of Fe@NC-KOH-x. These outcomes of the study offer an innovation for enhanced elimination of BPA in wastewater treatment and provide a dynamic understanding of the mechanism of BPA degradation.

Boosting the activity of nitrogen-doped carbon catalyst by the guided formation of active sites and enhanced scavenging on reactive oxygen species under the regulation of cerium

The design of nitrogen-doped carbon materials with high density of active sites is of paramount importance for catalysis of the oxygen reduction reaction (ORR). Herein, an efficient oxygen reduction electrocatalyst (CL-Fe/(Fe,Ce)xOy-NC) is developed by planting carbon nanotubes with encapsulated Fe/(Fe,Ce)xOy particles on porous carbon polyhedron particles derived from calcinated ZIF-8 framework. The introduction of Ce evidently promotes the formation of pyridinic nitrogen, graphitic nitrogen and metal nitrogen species in carbon matrix, enhancing the catalytic activity towards the ORR. The Ce oxide in the catalyst effectively scavenges the active oxygen species in ORR process. Under the synergistic effect of high specific surface area with Ce species, the CL-Fe/(Fe,Ce)xOy-NC has a better half-wave potential (0.861 V vs. RHE), faster kinetics (44.13 mV dec−1) and is more stable than the commercial Pt/C catalyst. The zinc-air battery assembled with CL-Fe/(Fe,Ce)xOy-NC has the highest power density of 195 mW cm−2, energy density of 858 Wh kg−1, and better durability. This work presents a novel approach to enhance the efficacy of nitrogen-doped carbon-based catalysts, paving a possible way to substitute the precious platinum catalysts for a variety of electrochemical energy devices.

Actual reliance of catalytic activities tuned oxygen vacancies on VOx/Ce1-xZrxO2 catalyst for selective oxydehydrogenation of methanol to dimethoxymethane

Metal oxide catalysts like ceria-supported vanadia (VOx/Ce1-xZrxO2) with different Zr contents were prepared by coupling ceria-zirconia solid solution and vanadia. Characterization revealed that the insertion of zirconia into ceria significantly improved catalytic activity due to the generation of more oxygen vacancies and distortion of the composite structure. The oxygen vacancy concentration initially increased with the increase of Zr (x= wt%) and peaked at x=0.7 and then decreased. The reliance of oxygen vacancy concentration in VOx/Ce1-xZrxO2 catalyst on their catalytic activity in methanol oxydehydrogenation was further investigated. Results indicated that oxygen vacancies not only activated oxygen species but also cleaved C–H bonds alongside V5+ active site contained terminal oxygen atoms for cleaving O–H and C–H bonds within the adsorbed methanol. The VOx/Ce0.3Zr0.7O2 exhibited the best catalytic activity with the methanol conversion of 76 % and the dimethoxymethane selectivity of 96 % at 200 ℃ and atmospheric pressure in a fixed-bed reactor.

Promotion of La2O3 on Pd/Al2O3 three-way catalyst for passive selective catalytic reduction operation

For three-way catalysts (TWC) applied in lean burn gasoline engines for passive selective catalytic reduction (pSCR) operation, besides the conversion efficiency of HC/CO/NO, the production of NH3 is also an important concern. In this work, La2O3 was introduced into the Pd/Al2O3 catalyst system, the influence on its TWC performance for pSCR operation was investigated, and the physicochemical properties were characterized by a range of techniques. The results reveal that the introduced La2O3 mainly interacts with Al2O3 by preferentially anchoring to the tetra-coordinated Al sites on the surface. When the catalyst is modified by appropriate amount of La2O3 (4 wt%), higher dispersion of Pd species, larger amount of Pd2+ and active oxygen species are achieved, which well contributes to improved low-temperature reduction ability and NH3 desorption property of the catalyst. As a consequence, excellent catalytic conversions of HC/CO/NO are obtained, and meanwhile, higher concentration of NH3 is generated, making the modified catalyst more promising for pSCR operation.

Evaluation of Active Oxygen Species Derived fromWater Splitting for ElectrocatalyticOrganic Oxidation.

Active oxygen species (OH*/O*) derived from water electrolysis are essential for the electrooxidation of organic compounds into high-value chemicals, which can determine activity and selectivity, whereas the relationship between them remains unclear. Herein, using glycerol (GLY) electrooxidation as a model reaction, we systematically investigated the relationship between GLY oxidation activity and the formation energy of OH* (ΔGOH*). We first identified that OH* on Au demonstrates the highest activity for GLY electrooxidation among various pure metals, based on experiments and density functional theory, and revealed that ΔGOH* on Au-based alloys is influenced by the metallic composition of OH* coordination sites. Moreover, we observed a linear correlation between the adsorption energy of GLY (Eads) and the d-band center of Au-based alloys. Comprehensive microkinetic analysis further reveals a volcano relationship between GLY oxidation activity, the ΔGOH* and the adsorption free energy of GLY (ΔGads). Notably, Au3Pd and Au3Ag alloys, positioned near the peak of the volcano plot, show excellent activity, attributed to their moderate ΔGOH* and ΔGads, striking a balance that is neither too high nor too low. This research provides theoretical insights into modulating active oxygen species from water electrolysis to enhance organic electrooxidation reactions.