Reduction Of NO Research Articles

Strikingly Facile Cleavage of N-H/N-O Bonds Induced by Surface Frustrated Lewis Pair on CeO2(110) to Boost NO Reduction by NH3.

Ceria with surface solid frustrated Lewis pairs (FLPs), formed by regulating oxygen vacancies, demonstrate remarkable ability in activating small molecules. In this work, we extended the application of FLPs on CeO2(110) to the selective catalytic reduction of NO by NH3 (NH3-SCR), finding a notable enhancement in performance compared to ordinary CeO2(110). Additionally, an innovative approach involving H2 treatment was discovered to increase the number of FLPs, thereby further boosting the NH3-SCR efficiency. Typically, NH3-SCR on regular CeO2 follows the Eley-Rideal (E-R) mechanism. However, density functional theory (DFT) calculations revealed a significant reduction in the energy barriers for the activation of N-O and N-H bonds under the Langmuir-Hinshelwood (L-H) mechanism with FLPs present. This transition shifted the reaction mechanism from the E-R pathway on regular R-CeO2 to the L-H pathway on FLP-rich FR-CeO2, as corroborated by the experimental findings. The practical application of FLPs was realized by loading MoO3 onto FLP-rich FR-CeO2, leveraging the synergistic effects of acidic sites and FLPs. This study provides profound insights into how FLPs facilitate N-H/N-O bond activation in small molecules, such as NH3 and NO, offering a new paradigm for catalyst design based on catalytic mechanism research.

Role of electrons and H* in electrocatalytic nitrate reduction to ammonium for CuNi alloy

Electrocatalytic reduction of nitrate (NO3-) to ammonium (NH4+) is an environment friendly approach for treating nitrogen-containing wastewater. Consequently, electrocatalysts capable of effectively and selectively reducing NO3- to NH4+ receives growing attention. However, Cu-based catalysts demonstrate limited efficiency and the drawback of generating toxic NO2- though it is prevalent in the field of electrocatalytic reduction of NO3- (NO3RR). In this work, a CuNi alloy was synthesized on a Co foil through electrodeposition (marked as CuNi@Co) and its electrocatalytic performance for NO3RR was evaluated. XRD, EDS mapping and XPS characterization indicate CuNi exists with alloy state. Electrocatalytic experiments demonstrate that CuNi@Co exhibits an exceptional FENH3 of 99.12% at -0.64 V (vs. RHE). Importantly, no detrimental NO2- generated during NO3RR process because the reduction rate from NO2- to NH4+ is faster than that from NO3- to NO2-. Mechanistic analysis suggests that Cu serves as a ‘reservoir’ to provide electrons to facilitate the reduction of NO3- to NO2- during NO3RR process and the synergistic effect of Ni and Cu promotes more active hydrogen (H*) to participate the reduction process of NO2- to NH4+ not H2 generation, ultimately improving FENH3. This work elucidates the role of electrons and H* in electrocatalytic nitrate reduction to ammonium for CuNi alloy, providing new insights into the reduction process of NO3RR for Cu-based materials.

Theoretical investigation of graphdiyne-supported single-cluster catalysts for electroreduction of nitric oxide

The electrochemical NO reduction reaction (NORR) to NH3 offers an efficient, environmentally friendly strategy for NO removal and NH3 production, but developing effective catalysts to facilitate the conversion of NO into NH3 remains a challenge. Single-cluster catalysts (SCCs) with multi-metallic sites show promise due to the synergistic interactions among the active atoms. Herein, utilizing density functional theory (DFT) and grand-canonical DFT (GC-DFT), we systematically investigated the potential of late transition metal (TM = Fe, Co, Ni, Cu, Ru, Rh, Pd, Pt) clusters on graphdiyne (TMx/GDY, x = 1–5) for NORR. Ni3/GDY, Pd3/GDY, and Pt3/GDY emerged as the most promising candidates, demonstrating stability, excellent NORR activity, and HER suppression. Their outstanding performance is attributed to the moderate adsorption of NO, with the dxz/dyz orbitals playing a key role in NO activation. GC-DFT results highlight nonlinear variation of intermediate grand free energies with the applied potential. Detailed electronic property analyses were conducted to reveal the charge effects induced by the applied chemical potential. This study provides valuable insights into SCC-catalyzed NO reduction and highlights the significance of potential effects in theoretical simulations of electrochemical systems.

Regulating Local Electron Distribution of Cu Electrocatalyst via Boron Doping for Boosting Rapid Absorption and Conversion of Nitrate to Ammonia

AbstractThe electrochemical reduction of nitrate to ammonia (NO3RR) is an effective route to ammonia synthesis with the characteristics of low energy input. However, the complex multi‐electron/proton transfer pathways associated with this reaction may trigger the accumulation of competitive by‐products. Herein, boron (B)‐doped Cu electrode (denoted as B–Cu2O/Cu/CP) as “all‐in‐one” catalyst is prepared by one‐step electrodeposition strategy. Caused by the B doping, the charge redistribution and local coordination environment of Cu2O/Cu species are modulated, resulting in the exposure of active sites on the Cu2O/Cu/CP catalyst. In‐situ Fourier transform infrared spectroscopy and theoretical investigations demonstrate that both Cu2O and Cu sites modulated by B can effectively enhance the adsorption of NO3− and facilitate the conversion of intermediate by‐products, thus promoting the direct reduction of NO3− to NH3. Consequently, a remarkable Faradaic efficiency of 92.74% can be obtained on B–Cu2O/Cu/CP catalyst with minimal accumulation of by‐products. It is expected that this work, based on the heterogeneous B doping, will open a maneuverable and versatile way for the design of effective catalysts.

Metal–Support Interaction between Pd Oxide and YCoO3 Effective for NO Reduction with CO and C3H6

Metal–Support Interaction between Pd Oxide and YCoO₃ Effective for NO Reduction with CO and C₃H₆

Research on the effect of CO2 and H2O on NO reduction of biomass char by the equivalent characteristic spectrum method via an on-line mass spectrometer

Despite extensive experimental studies on NO reduction by biomass char, the impact of high concentrations of CO2 and H2O on the NO-char reaction remains insufficiently understood. This study investigates the effects of CO2, H2O, and CO2+H2O atmospheres on NO reduction by biomass char in a micro-fluidized bed (MFB). Experiments were conducted at 900 °C, with CO2 concentrations ranging from 20 % to 80 % and H2O concentrations from 10 % to 40 %. The results show that increasing concentrations of CO2 and H2O accelerate the NO reduction rate. However, under high CO2 and H2O concentrations, both the maximum NO reduction efficiency and the mass consumption of nitrogen decrease. In a CO2 atmosphere, nearly all nitrogen from NO converts to N2, but this conversion efficiency declines in the presence of H2O. When both CO2 and H2O are present, H2O predominantly governs the NO consumption rate. Additionally, the apparent activation energy for NO reduction is higher in an H2O atmosphere compared to a CO2 atmosphere at similar concentrations.

Catalytic functionalization of MCM-41 and MCM-48 with copper by modified template ion-exchange method for low-temperature NH3-SCR process: the role of complexing agents for copper dispersion

Mesoporous silicas of MCM-41 and MCM-48 types were synthesized and modified with copper by template ion-exchange (TIE) technique. A high dispersion of deposited copper species was managed by subsequent treatment of the samples with ammonia, urea, or acetonitrile solution. Copper-modified silicas were analysed in terms of their chemical composition (ICP-OES), ordering of porous structure (XRD), textural parameters (low-temperature N2 sorption), dispersion and form of introduced copper species (UV–vis-DR, XRD, H2-TPR, NH3-TPD). Mesoporous silicas modified with copper exhibited promising catalytic efficiency in selective catalytic reduction of NO with ammonia (NH3-SCR). The samples containing dispersed copper species (predominantly monomeric copper cations) presented enhanced catalytic activity compared to catalysts containing CuO aggregates. On the other hand, CuO aggregates showed greater catalytic activity in the side process of direct ammonia oxidation by oxygen present in the reaction mixture. It was demonstrated that TIE post-treatment of the samples with urea resulted in most effective improving dispersion of deposited copper and is less destructive for ordered porous structures of mesoporous silica comparing to treatment with ammonia solution.Graphical abstract

Impact of freeze-thaw cycles and influent C/N ratios on N2O emissions in subsurface wastewater infiltration systems

Subsurface wastewater infiltration system (SWIS) is important source of N2O emission, biological denitrification process relies on organic carbon source as electron donor, enabling denitrifying reductase (NAR, NIR, NOR, and N2OR) to reduce nitrate nitrogen to N2. However, freeze-thaw cycles cause changes in soil structure through physical and biological processes that increase organic matter availability and microbial activity, thereby accelerating upper (aerobic) organic matter degradation. This leads to carbon deficiency in the lower (anaerobic) layer, which reduces denitrification efficiency increasing N2O production and emissions. This study investigated effects of influent C/N ratios on N2O emissions from SWIS under freeze-thaw stress, and changes in denitrifying reductase and microbial communities. Results showed that as influent C/N ratio increased from 6:1–10:1, average TN removal of SWIS decreased from 89.59 % to 84.95 %, while N2O emission rate decreased from 0.106 mg·m−2·h−1 to 0.0333 mg·m−2·h−1, a reduction of 68.61 %. Meanwhile, N2OR activity increased by 29.95 % with C/N ratio increasing from 6 to 10, showing a significant reduction of N2O. High-throughput sequencing results revealed that Proteobacteria and Firmicutes showed a linear relationship with influent C/N. As C/N increased from 6 to 8 and 10, Proteobacteria relative abundance increased from 22.24 % ± 1.79–32.51 % ± 2.51 % and 39.59 % ± 3.45 %, while Firmicutes relative abundance decreased from 31.73 % ± 7.87–3.34 % ± 0.27 % and 2.19 % ± 0.07 %. These results indicated that sufficient supply of organic carbon provided abundant electron donors for denitrifying reductases in freeze-thaw-affected SWIS, promoting influent NO3--N reduction and decreasing N2O release rates. Conversely, under low C/N ratio conditions, electron acceptance capacity of N2OR was limited and N2OR activity was inhibited, resulting in N2O accumulation and emission. SynopsisThis paper shows how increasing the organic carbon supply in SWIS can reduce N2O emissions and improve nitrogen removal under freeze-thaw stress.

Influence of Acetylene Concentration on N2O and N2 Emissions from an Intensive Vegetable Soil under Anoxic and Oxic Conditions

Acetylene (C2H2) is often employed to assess soil total denitrification (N2O + N2) due to its ease of implementation. However, this technique underestimates soil denitrification in soils with low nutrient contents, particularly those supporting grain yields. To our knowledge, there are limited studies that have specifically investigated the impact of C2H2 on nutrient-rich vegetable soils, especially concerning the emissions of N2 and N2O and the nitrogenous gas product ratio (i.e., N2O/(N2O + N2)). In this study, we conducted both anoxic and oxic incubations at various C2H2 concentrations (0%, 0.01%, and 10%, v/v) and utilized a robotized sampling and analysis system to quantify soil N2, N2O, and CO2 emissions. Our findings revealed that the cumulative N2O production in soil treated with 10%C2H2 was significantly lower than that in soil treated with 0.01%C2H2 and soil without C2H2. Contrarily, high concentrations of C2H2 (10%, v/v) led to increased N2 production. Similar trends were observed under oxic conditions, where 10%C2H2 concentration did not enhance N2O production but markedly increased N2 and CO2 emissions. Moreover, the N2O/(N2O + N2) product ratio was notably higher in soils treated with 0%C2H2 compared to the 10%C2H2 treatment under anoxic conditions. These findings indicate that high concentrations of acetylene could facilitate the reduction of N2O to N2 and lead to underestimated soil total denitrification in vegetable soil, regardless of anoxic or oxic conditions. This discovery underscores the drawbacks when employing high concentrations of acetylene to evaluate actual total denitrification in intensive greenhouse vegetable soils, highlighting the necessity for further investigation into alternative methodologies.

Electrocatalytic nitrite conversion to ammonia over Mn single atoms anchored on MoO3-x

Electrocatalytic reduction of NO2 to NH3 (NO2RR) offers a promising route to attain harmful NO2– removal and valuable NH3 production. Herein, Mn single atoms anchored on oxygen vacancy-rich MoO3-x (Mn1/MoO3-x) are developed as a high-performance catalyst for the NO2RR. Atom characterizations unravel that the isolated Mn atoms exist as Mn1-O5 moieties on MoO3-x. Theoretical calculations and in situ electrochemical spectroscopic measurements unveil that Mn1/MoO3-x follows a Langmuir-Hinshelwood mechanism to drive the NO2RR process, in which Mn1-O5 site facilitates the adsorption and activation of NO2– to form the intermediates, while MoO3-x substrate dissociates H2O to yield *H. The generated *H is then transferred from MoO3-x substrate to Mn1-O5 site which promotes the intermediate protonation to produce NH3. Remarkably, Mn1/MoO3-x in flow cell reaches the high NH3 yield rate of 546.25 μmol h−1 cm−2 and NH3-Faraday efficiency of 92.6 %, outperforming most reported NO2RR catalysts.

Revisit the role of hydroxylamine in sulfur-driven autotrophic denitrification

Through dedicated batch tests using the enriched sludge dominated by sulfur-oxidizing bacteria (SOB), the potential transformation of hydroxylamine (NH2OH) by SOB and the effects of NH2OH on the rate-limiting sequential reduction processes of sulfur-driven autotrophic denitrification (SDAD) were systematically explored in this study. The results indicated that NH2OH might be first converted to NO by SOB and then participate in the SDAD process, thus accelerating the utilization of S2- and contributing to the formation of N2O. Up to 3.5 mg-N/L NH2OH didn't affect the NO3- or NO2- reduction of SDAD, during which no significant changes were observed for the NH2OH concentration. Comparatively, even though NH2OH had no direct impact on the N2O reduction of SDAD, it could be consumed and therefore affect the depletion of N2O indirectly by regulating the toxic effect and electron supply of S2-. These findings provide novel implications for applying NH2OH to SDAD-based integrated processes for biological nitrogen removal.

Experimental and DFT Analysis To Anchor the Role of SO2 in the Heterogeneous NO Reduction over a Char Surface: SOx-Mediated Oxygen Rearrangement

Experimental and DFT Analysis To Anchor the Role of SO₂ in the Heterogeneous NO Reduction over a Char Surface: SO_<i>x</i>-Mediated Oxygen Rearrangement

Co–Ni bimetallic oxide with tuned surface oxygen vacancies efficiently electrocatalytic reduction of nitrate to ammonia

The electrocatalytic reduction reaction of nitrate (NO3−) to ammonia (NH3) provides an efficient and clean NH3 production method, which has the potential to replace the traditional industrial preparation methods. However, the limited activity and Faraday efficiency (FE) of existing catalysts impede the practical application of this technology. Herein, in this work, a high-performance catalyst with high NH3 yield and FE was fabricated. Co–Ni bimetallic oxide (NiCo2O4) catalysts with tuned surface oxygen vacancies (OVs) contents were prepared by changing the heating rate during calcination, NiCo2O4 calcined at a heating rate of 5 °C/min (NiCo2O4-5) possessed the highest surface OVs content. Experimental studies showed that NiCo2O4 with higher surface OVs had better NO3RR activity, inhibited the production of nitrite (NO2−), and exhibited higher selectivity to NH3. Among prepared catalysts, NiCo2O4-5 demonstrated superior performance in electrocatalytic reduction of NO3− to NH3, achieving a high NH3 FE (94.4 %) and yield (193.2 mmol/h g−1) at a suitable applied voltage. Besides, in situ Fourier transform infrared spectroscopy analysis suggested that NiCo2O4-5 preferentially followed the NO3RR pathway as follows: *NO3 → *HNO3 → *NO2 → *HNO2 → *NO → *HNO → *N → *NH → *NH2 → *NH3.

Numerical Investigations on Reducing Unburned Hydrocarbon and Carbon Monoxide Emissions in Reactivity-Controlled Compression Ignition Using Partial Reactivity Stratification with Alternative Fuels and Additive

&lt;div&gt;A numerical investigation has been performed in the current work on reactivity-controlled compression ignition (RCCI), a low-temperature combustion (LTC) strategy that is beneficial for achieving lower oxides of nitrogen (NO&lt;sub&gt;x&lt;/sub&gt;) and soot emission. A light-duty diesel engine was modified to run in RCCI mode. Experimental data were acquired using diesel as HRF (high-reactivity fuel) and gasoline as LRF (low reactivity fuel) to check the accuracy and fidelity of predicted results. Blends of ethanol and gasoline with DTBP (di-tert-butyl peroxide) addition in a small fraction on an energy basis were used in numerical simulations to promote ignitability and reactivity enhancement of PFI charge. Achieving stable, smooth, and gradual combustion in RCCI is challenging at low loads, especially in light-duty engines, due to misfiring and poor combustion stability. DTBP is known for enhancing cetane number and accelerating combustion, and it is mixed in a PFI blend to avoid combustion deterioration. The factors governing reactivity stratification to achieve optimal combustion phasing were investigated in the present study. DTBP decomposition and its low-temperature oxidation chemistry were found to be responsible for affecting combustion phasing, heat release patterns, and emission trends. DTBP additive and different in-cylinder strategies were applied and studied to reduce unburned emissions. Adopting a multiple injection approach utilizing dual-pulse assisted in reducing HC and CO levels. It enhances combustion quality by providing adequate control over combustion phasing. Altering operating parameters like intake temperatures reduced HC, CO, and soot emissions by 97.6%, 57.6%, and 52.8%, respectively, compared to baseline gasoline/diesel RCCI data. Optimizing the injection timings of the first and second pulse helps achieve optimal combustion phasing and a 72.95% reduction in NO&lt;sub&gt;x&lt;/sub&gt; emissions. The higher injection pressure of DI helped lower the CO and soot emissions by 53.33% and 51.84%, respectively.&lt;/div&gt;

Selective Reduction of NO into N2 Catalyzed by the RhM2O3- Clusters (M = Ta, V, and Al): Importance of the Triatomic Lewis Acid-Base-Acid Mδ+-Rhδ--Mδ+ Site.

Catalytic NO reduction by CO into N2 and CO2 is imperative owing to the increasingly rigorous emission regulation. Identifying the nature of active sites that govern the reactivity and selectivity of NO reduction is pivotal to tailor catalysts, while it is extremely challenging because of the complexity of real-life systems. Guided by our newly discovered triatomic Lewis acid-base-acid (LABA, Ceδ+-Rhδ--Ceδ+) site that accounts for the selective reduction of NO into N2 catalyzed by the RhCe2O3- cluster in gas-phase experiments, the reactivity of the RhM2O3- (M = Ta, V, and Al) clusters in catalytic NO reduction by CO was explored. We determined theoretically that the LABA site still prevails to reduce NO to N2 mediated by RhTa2O3- and RhV2O3-, and the strong M-oxygen affinity was emphasized to construct the LABA site. An overall assessment highlights that RhV2O3- functions as a more promising catalyst because the well-fitting V-O bonding strength facilitates both elementary reactions of NO reduction and CO oxidation.

Density functional theory on the mechanism of NO reduction by hydroxyl groups during oxy-fuel combustion

To further clarify the influence mechanism of the hydroxyl group on NO heterogeneous reduction over char, this study demonstrates that the hydroxyl group affects the NO reduction over char through two different pathways based on density functional theory (DFT). For the first pathway, termed “Adsorption-only”, the hydroxyl group merely adsorbs onto the char surface as a surface functional group. Conversely, for the second pathway, termed “Modification”, the hydroxyl group engages in reactions with the char, inducing a redistribution of active sites on the char surface. Kinetics calculations reveal that the “Adsorption-only” pathway inhibits NO heterogeneous reduction over char, while the “Modification” pathway substantially enhances the reduction process. From the standpoint of the reaction pathway, the “Modification” mechanism shortens the reduction reaction pathway. Additionally, wave function analysis shows that this mechanism involves Coulomb attraction during bond formation and Coulomb repulsion during bond breaking, potentially lowering the energy barrier.

Inhibition of neuroinflammation and neuronal damage by the selective non-steroidal ERβ agonist AC-186.

AC-186 (4-[4-4-Difluoro-1-(2-fluorophenyl) cyclohexyl] phenol) is a neuroprotective non-steroidal selective oestrogen receptor modulator. This study investigated whether inhibition of neuroinflammation contributed to neuroprotective activity of this compound. BV-2 microglia were treated with AC-186 (0.65-5 μM) prior to stimulation with LPS(100 ng/mL). Levels of pro-inflammatory mediators and proteins were then evaluated. Treatment of LPS-activated BV-2 microglia with AC-186 resulted in significant (p < 0.05) reduction in TNFα, IL-6, NO, PGE2, iNOS and COX-2. Further investigations showed that AC-186 decreased LPS-induced elevated levels of phospho-p65, phospho-IκBα and acetyl-p65 proteins, while blocking DNA binding and luciferase activity of NF-κB. AC-186 induced significant (p < 0.05) increase in protein expression of ERβ, while enhancing ERE luciferase activity in BV-2 cells. Effects of the compound on oestrogen signalling in the microglia was confirmed in knockdown experiments which revealed a loss of anti-inflammatory activity following transfection with ERβ siRNA. In vitro neuroprotective activity of AC-186 was demonstrated by inhibition of activated microglia-mediated damage to HT-22 neurons. This study established that AC-186 produces NF-κB-mediated anti-inflammatory activity, which is proposed as a contributory mechanism involved in its neuroprotective actions. It is suggested that the anti-inflammatory activity of this compound is linked to its agonist effect on ERβ.

Comparative research on acetone-butanol-ethanol (ABE) and butanol (Bu) as next-generation biofuels in compression ignition engine

Increasing global energy demand, along with economic and environmental issues, have necessitated substituting fossil fuels with biofuels. ABE (acetone-butanol-ethanol mixture), an intermediate product of biobutanol fermentation characterized by low-cost production, has recently emerged as a promising renewable fuel to replace biobutanol (Bu) for engine applications. This study compares ABE and Bu to determine which fuel is superior. To this end, their effects on engine operation and pollutant emissions were investigated. Each biofuel was tested on a research engine under varied loading conditions after being blended with diesel fuel at concentrations of 5, 10, 20, and 30% by volume. The results revealed that the diesel (D)-ABE and diesel-biobutanol (D-Bu) blends experienced dominant premixed combustion; however, deteriorated engine performance somewhat. ABE30 and Bu30 presented the highest increases in fuel consumption (11.67% and 7.89%, respectively), and the highest decreases in thermal efficiency (2.17% and 1.17%, respectively). All fuel blends offered a remarkable concurrent reduction in NO emission and smoke opacity. More specifically, ABE20 provided an average reduction in NO and smoke opacity (41.79% and 49.59%, respectively), as compared to diesel fuel, whereas Bu20 offered a mean reduction in NO and smoke opacity (45.42% and 54.98%, respectively). Collectively, results revealed that Bu20 and its counterpart ABE20 could be the most suitable candidates among the tested fuels. Considering ABE’s lower cost and less energy intensity production process than Bu, ABE20, which is compatible with existing engine technology and improves NOX-PM trade-off with a slight sacrifice in engine performance, emerges as a most promising biofuel.

Two-Dimensional MOF Constructed by a Binuclear-Copper Motif for High-Performance Electrocatalytic NO Reduction to NH3.

Ambient electrochemical NO reduction presents a dual solution for sustainable NO reduction and NH3 synthesis. However, their complex kinetics and energy demands necessitate high-performance electrocatalysts to ensure effective and selective process outcomes. Herein, we report that a two-dimensional Cu-based metal-organic framework (MOF), {[Cu(HL)]·H2O} n , (Cu-OUC, H3L = 5-(2'-carboxylphenoxy)isophthalic acid) acts as a stable electrocatalyst with high efficiency for NO-to-NH3 conversion. Electrochemical experimental studies showed that in 0.1 M K2SO4 solution, the as-prepared Cu-OUC achieved a peak Faradaic efficiency of 96.91% and a notable NH3 yield as high as 3415.82 μg h-1 mg-1. The Zn-NO battery in aqueous solution can produce electricity possessing a power density of 2.04 mW cm-2 while simultaneously achieving an NH3 yield of 616.92 μg h-1 mg-1. Theoretical calculations revealed that the surface of Cu-OUC effectively facilitates NO activation through a two-way charge transfer mechanism of "electron acceptance and donation", with the *NO formation step being the potential-determining stage. The study pioneers the use of a MOF as an electrocatalyst for ambient NO-to-NH3 conversion.

Exploration of Pharmacological Mechanism of Cinnamomum tamala Essential Oil in Treating Inflammation based on Network Pharmacology, Molecular Modelling, and Experimental Validation.

Cinnamomum tamala (Buch.-Ham.) T.Nees & Eberm., also known as Indian bay leaf, holds a distinctive position in complementary and alternative medicinal systems due to its anti-inflammatory properties. However, the active constituents and key molecular targets by which C. tamala essential oil (CTEO) exerts its anti-inflammatory action remain unclear. The present study used network pharmacology and experimental validation to investigate the mechanism of CTEO in the treatment of inflammation. GC-MS analysis was used to identify the constituents of CTEO. The key constituents and core targets of CTEO against inflammation were obtained by network pharmacology. The binding mechanism between the active compounds and inflammatory genes was ascertained by molecular docking and molecular dynamics simulation analysis. The pharmacological mechanism predicted by network pharmacology was verified in lipopolysaccharide-stimulated murine macrophage (RAW 264.7) cell lines. Forty-nine constituents were identified by GC-MS analysis, with 44 constituents being drug-like candidates. A total of 549 compounds and 213 inflammation-related genes were obtained, revealing 68 overlapping genes between them. Compound target network analysis revealed cinnamaldehyde as the core bioactive compound with the highest degree score. PPI network analysis demonstrated Il-1β, TNF-α, IL8, IL6 and TLR4 as key hub anti-inflammatory targets. KEGG enrichment analysis revealed a Toll-like receptor signalling pathway as the principally regulated pathway associated with inflammation. A molecular docking study showed that cinnamaldehyde strongly interacted with the Il-1β, TNF-α and TLR-4 proteins. Molecular dynamics simulations and MMPBSA analysis revealed that these complexes are stable without much deviation and have better free energy values. In cellular experiments, CTEO showed no cytotoxic effects on RAW 264.7 murine macrophages. The cells treated with LPS exhibited significant reductions in NO, PGE2, IL-6, TNF-α, and IL-1β levels following treatment with CTEO. Additionally, CTEO treatment reduced the ROS levels and increased the antioxidant enzymes such as SOD, GSH, GPx and CAT. Immunofluorescence analysis revealed that CTEO inhibited LPS-stimulated NF-κB nuclear translocation. The mRNA expression of TLR4, MyD88 and TRAF6 in the CTEO group decreased significantly compared to the LPS-treated group. The current findings suggest that CTEO attenuates inflammation by regulating TLR4/MyD88/NF- κB signalling pathway.