Fuel最新文献

{"title":"Study on the potential of injection strategies to suppress knock combustion in direct-injection hydrogen engines under high compression ratio","authors":"Haibi Huang ,&nbsp;Kongzhao Xing ,&nbsp;Hualin Lu ,&nbsp;Yi Wang ,&nbsp;Zhanfei Tu ,&nbsp;Yufeng Qin ,&nbsp;Tiejian Lin ,&nbsp;Haozhong Huang","doi":"10.1016/j.fuel.2026.138632","DOIUrl":"10.1016/j.fuel.2026.138632","url":null,"abstract":"<div><div>Knock limits the compression ratio increase of hydrogen engines, and overcoming the limitations of knock combustion under high compression ratios is crucial for the application of hydrogen engines. This study investigates the impact of high compression ratios interfaced with injection strategies on knock in direct-injection hydrogen engines through numerical simulations. The results indicate that when the compression ratio increases from 12.5 to 15, ignition timing demands to be delayed by 9 °CA to achieve acceptable knock levels, resulting in a delay in the combustion phase. At a compression ratio of 15, as injection pressure increases, the knock intensity (KI) first decreases and then increases. At an injection pressure of 6 MPa, a mixture of rich ignition zone and lean end zone is formed in the cylinder, resulting in KI reaching its minimum value. Knock intensity does not change monotonically with injection timing. When injection timing is −100 °CA, under the action of turbulent kinetic energy, hydrogen gas is evenly divided into two beams and moves towards the center of the combustion chamber, forming a relatively enriched mixture near the piston, the air–fuel mixture distribution and combustion zone temperature become more uniform, and KI reaches its minimum. Therefore, optimizing the injection strategy can increase the compression ratio of direct-injection hydrogen engines without significantly delaying the ignition timing and combustion phase.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"417 ","pages":"Article 138632"},"PeriodicalIF":7.5,"publicationDate":"2026-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186531","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Chemical looping CO2 splitting as an alternative to sustainable aviation fuels synthesis: proof-of-concept","authors":"A.O. García-Domínguez,&nbsp;A. Cabello,&nbsp;F. García-Labiano,&nbsp;M.T. Izquierdo,&nbsp;L.F. de Diego","doi":"10.1016/j.fuel.2026.138626","DOIUrl":"10.1016/j.fuel.2026.138626","url":null,"abstract":"<div><div>The increasing global demand for sustainable aviation fuels calls for innovative, scalable technological solutions, especially those that can efficiently utilize abundant CO₂ sources. Among various CO₂ utilization technologies, Chemical Looping CO₂ Splitting emerges as a cost-effective, eco-friendly method for producing CO from CO₂ and green H₂, supporting the production of aviation biofuels via the Fischer-Tropsch synthesis.</div><div>In this work, the proof-of-concept for the Chemical Looping CO₂ Splitting process was demonstrated in a 1kW_th continuous prototype using two iron oxide-based oxygen carriers. These materials achieved a total of 65 h of successful operation at high temperatures (800–900 °C).</div><div>The most promising results came from a ZrO₂-MgO-supported iron oxide-based material, which showed CO₂ conversion rates of about 75% in the splitting reactor under auto-thermal conditions. This high CO₂-to-CO conversion suggests that the off-gas stream from the reactor could be directly fed to a Fischer-Tropsch unit for e-kerosene production, eliminating the need for any preconditioning treatment. Additionally, the particles of this oxygen carrier exhibited excellent physicochemical stability and resistance to agglomeration during the experimental run in the prototype unit. These findings indicate that this oxygen carrier is a good candidate for scaling up Chemical Looping CO₂ Splitting technology as an alternative way to produce sustainable aviation fuels.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"417 ","pages":"Article 138626"},"PeriodicalIF":7.5,"publicationDate":"2026-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186704","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Recovery of rare earth elements through coal electrolysis, acid leaching, and organic solvent extraction–a comparative study","authors":"Alamgir M. Haque ,&nbsp;Christian E. Alvarez-Pugliese ,&nbsp;Gerardine G. Botte","doi":"10.1016/j.fuel.2026.138717","DOIUrl":"10.1016/j.fuel.2026.138717","url":null,"abstract":"<div><div>This study presents the first investigation of coal electrolysis for recovering rare earth elements from low-ash sub-bituminous coal. Compared to conventional acid leaching under equivalent conditions, electrolysis significantly enhanced recovery rates—increasing light rare earth elements by 12.5–33.3% and heavy rare earth elements by 28.6–86.7%. While X-ray diffraction analysis showed both methods similarly affected mineral composition through partial dissolution of clay minerals, electrolysis more effectively extracted rare earth elements associated with organic structures, particularly those bound to aliphatic carboxyl and hydroxyl side chains. Fourier transform infrared spectroscopy confirmed greater reduction in carbon–oxygen bond vibrational modes and degradation of carboxyl functional groups during electrolysis. Thermogravimetric analysis revealed a positive correlation between dry ash-free fixed carbon content and rare earth element concentration, suggesting additional rare earth element association with aromatic carbon structures. Supplementary organic solvent extraction using ethanol and toluene achieved approximately 10% extraction efficiency, with praseodymium showing strong organic-phase affinity while gadolinium associated primarily with inorganic matrices. Notably, organic solvent extraction increased rare earth element recovery after acid leaching but not following electrolysis, indicating electrolysis had already liberated extractable rare earth elements.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"417 ","pages":"Article 138717"},"PeriodicalIF":7.5,"publicationDate":"2026-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186696","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synergy effect of bimetallic CuNi/Al2O3-ZrO2 catalyst Driven pathway Switching in CO2 hydrogenation to methanol","authors":"Mengyu Xu ,&nbsp;Jiale Chang ,&nbsp;Xinyu Jia ,&nbsp;Fei Fan ,&nbsp;Zhiping Chen ,&nbsp;Wenwu Zhou","doi":"10.1016/j.fuel.2026.138709","DOIUrl":"10.1016/j.fuel.2026.138709","url":null,"abstract":"<div><div>The development of highly efficient supported bimetallic catalysts is crucial for promoting the hydrogenation of carbon dioxide to produce green methanol (CH₃OH). In this study, a comprehensive investigation of the Ni-doped Cu₁₃/Al₂O₃-ZrO₂ catalyst was carried out by density functional theory (DFT) calculations. The findings revealed that the synergistic effect between Cu and Ni optimized the surface electronic structure, thereby facilitating both the activation of CO₂ and the dissociation of H₂, thus demonstrating outstanding performance in the hydrogenation of CO₂ to methanol. Reaction intermediates were preferentially adsorbed at Cu-Ni bridge sites, leading to a mechanistic transition from the conventional HCOO pathway to the reverse water-gas shift (RWGS) route, in which the formation of H₂CO* has been identified as the rate-determining step. Additionally, Ni doping enhanced the adsorption of COOH*, thus lowering the overall energy barriers of the RWGS pathway. These insights provide a theoretical foundation for the rational design of highly efficient bimetallic supported catalysts and suggest potential directions for further catalyst optimization.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"417 ","pages":"Article 138709"},"PeriodicalIF":7.5,"publicationDate":"2026-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186695","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Optimizing series hybrid truck performance with synthetic Fuels: From engine testing to vehicle simulation","authors":"Santiago Martinez-Boggio ,&nbsp;Erasmo Iñiguez ,&nbsp;Javier Monsalve-Serrano ,&nbsp;Antonio Garcia","doi":"10.1016/j.fuel.2026.138683","DOIUrl":"10.1016/j.fuel.2026.138683","url":null,"abstract":"<div><div>Decarbonizing heavy-duty transport requires balancing environmental impact, performance, and feasibility. This study investigates combining a synthetic oxygenated fuel blend (85% diesel, 15% OMEx) with a series hybrid powertrain to cut tailpipe and life-cycle CO₂ emissions. Engine tests on a single-cylinder platform explored drop-in, <em>iso</em>-load, and optimized calibrations. The optimized strategy exploited OMEx’s oxygen content, reducing soot by over 50% and NOx significantly, while maintaining competitive fuel efficiency. These results were integrated into a vehicle simulation of a medium-duty hybrid truck under regulatory drive cycles. Optimization of battery size and energy management showed that mid-sized packs (∼45 kWh) maximize tank-to-wheel CO₂ reductions without excessive mass. Life cycle analysis indicated 15–30% CO₂ savings for series hybrid, with optimized control outperforming simpler strategies. Compared with diesel, battery-electric trucks halved life-cycle CO₂ but required large 300 kWh batteries, increasing weight and limiting range (250 km vs. 700 km). Although Battery Electric Vehicles offer the lowest tailpipe emissions, their mass and infrastructure demands limit short-term applicability. Conversely, hybrids using diesel/OMEx retain conventional range while delivering meaningful CO₂ cuts. This integration offers a pragmatic, near-term pathway to decarbonize medium-duty transport until large-scale electrification becomes viable.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"417 ","pages":"Article 138683"},"PeriodicalIF":7.5,"publicationDate":"2026-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186844","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The dual role of H2 in a hydrogen-rich atmosphere: mechanisms of coke dissolution loss inhibition and strength enhancement","authors":"Jialong Yao ,&nbsp;An Li ,&nbsp;Rong Ge ,&nbsp;Jingchong Yan ,&nbsp;Zhanku Li ,&nbsp;Weidong Zhang ,&nbsp;Zhicai Wang ,&nbsp;Zhiping Lei ,&nbsp;Shibiao Ren ,&nbsp;Hengfu Shui","doi":"10.1016/j.fuel.2026.138576","DOIUrl":"10.1016/j.fuel.2026.138576","url":null,"abstract":"<div><div>The differences in reactivity and post-reaction strength of two cokes with different reaction activities under hydrogen-rich atmospheres were investigated in this study. Structural characterization was performed before and after the reaction, and the dissolution loss (DL) kinetics of both cokes in CO₂ and CO₂+10%H₂ atmospheres were analyzed. The results demonstrate that, compared to coking coal-derived coke, the coke produced from 1/3 coking coal contains more disordered carbon structures and exhibits a higher specific surface area, leading to greater reactivity in CO₂ but lower post-reaction strength. When 10–20% H₂ is introduced into CO₂, the reactivity of both cokes decreases significantly, while their post-reaction strength improves in different degrees, leading to a closer coke strength after reaction values between the two cokes. As a result, partially more reactive coke exhibits better adaptability in hydrogen-rich blast furnaces. Furthermore, DL reactions promote carbon structure ordering, enhancing the graphitization degree of coke. The addition of H₂ to CO₂ facilitates the formation of H₂O via the reverse water–gas shift reaction, which exhibits superior diffusivity compared to CO₂. This enables deeper penetration into the coke matrix, causing extensive internal erosion and significantly increasing pore volume. Kinetic results suggest that the internal diffusion-controlled model effectively describes DL behavior. The introduction of H₂ reduces both the rate constant (<em>k</em>) and activation energy (<em>E_a</em>), thereby decreasing the DL rate. This phenomenon arises from the competing effects of <em>E_a</em> and the pre-exponential factor (<em>A</em>). H₂ plays a dual role: on one hand, it lowers the partial pressure of CO₂, thereby reducing the DL rate; on the other hand, due to its higher diffusivity, H₂ preferentially occupies some active sites on the coke, such as oxygen functional groups, reducing the probability of CO₂-active site interactions and ultimately suppressing the DL rate.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"417 ","pages":"Article 138576"},"PeriodicalIF":7.5,"publicationDate":"2026-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186849","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Electrode reactions in molten carbonate fuel cells: A review","authors":"Yifan Jia,&nbsp;Liangjuan Gao","doi":"10.1016/j.fuel.2026.138337","DOIUrl":"10.1016/j.fuel.2026.138337","url":null,"abstract":"<div><div>Molten carbonate fuel cells (MCFCs), an important type of high-temperature fuel cell, have received much more attention due to their high efficiency and fuel flexibility. However, the problems of component stability, electrode reaction efficiency, and electrolyte loss associated with high-temperature operation have become key factors limiting their lifetime. This review summarizes the research progress on the electrode reactions of MCFCs from the aspects of materials and electrochemical mechanisms. The molten carbonate electrolytes are modified with alkaline-earth metal carbonates to improve their interfacial wetting with electrodes and high-temperature stability. The anodic reaction is the fuel oxidation reaction, such as H₂, C, and CO. The cathodic reaction is the oxygen reduction reaction (ORR), which is more complicated than that of anodic reaction since more intermediate species are involved during the reaction. For anodic reaction mechanisms, the synergistic roles of hydrogen adsorption–oxidation, and <span><math><mrow><msup><mi>OH</mi><mo>-</mo></msup></mrow></math></span> participation pathways are systematically discussed, together with the influence of temperature, pressure, gas composition, and anode microstructure. For cathodic reaction mechanisms, the peroxide, superoxide, percarbonate and peroxodicarbonate pathways are analyzed, with emphasis on the identification of active oxygen species (<span><math><mrow><msubsup><mi>O</mi><mn>2</mn><mrow><mn>2</mn><mo>-</mo></mrow></msubsup></mrow></math></span>, <span><math><mrow><msubsup><mi>O</mi><mn>2</mn><mrow><mo>-</mo></mrow></msubsup></mrow></math></span>, <span><math><mrow><msubsup><mi>CO</mi><mn>4</mn><mrow><mn>2</mn><mo>-</mo></mrow></msubsup></mrow></math></span> and C₂<span><math><mrow><msubsup><mi>O</mi><mn>6</mn><mrow><mn>2</mn><mo>-</mo></mrow></msubsup></mrow></math></span>) and their dependence on electrolyte composition, P_CO₂/P_O2 ratio, and cathode microstructure. Furthermore, future research orientations on the MCFC electrode reactions and MCFC technology are proposed.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"417 ","pages":"Article 138337"},"PeriodicalIF":7.5,"publicationDate":"2026-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146102828","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Structure optimization of hydrogen electrode for enhancing solid oxide electrolysis cell performance and strength: A model-based quantitative analysis","authors":"Jiaheng Li ,&nbsp;Ze Lei ,&nbsp;Junmeng Jing ,&nbsp;Yijing Shang ,&nbsp;Haoran Wang ,&nbsp;Jianwei Wang ,&nbsp;Zhibin Yang ,&nbsp;Shuqin Liu","doi":"10.1016/j.fuel.2026.138587","DOIUrl":"10.1016/j.fuel.2026.138587","url":null,"abstract":"<div><div>A comprehensive multi-channel three-dimensional (3D) multiphysics model based on the finite element method (FEM) was developed to systematically investigate the effect of electrode structure on the performance of solid oxide electrolysis cell (SOEC), This model integrates detailed descriptions of electrochemical and chemical reaction kinetics, heat and mass transfer phenomena, as well as electron and ion charge transport mechanisms, enabling a holistic simulation of SOEC operational behavior. A thorough examination and validation were conducted on SOEC with different hydrogen electrode structural parameters. It was revealed that the optimal structures of both the functional layer and the support layer within the hydrogen electrode exhibited certain conditional variations, yet the overall trend is generally consistent. Specifically, under the operating conditions of 1023 K, an applied voltage of 1.29 V, and a fuel gas inlet flow rate of 24 L/h, the optimal parameters for the functional layer were determined as follows: a porosity of approximately 0.2–0.25, a thickness of about 15 μm–20 μm, a Ni solid-phase volume fraction of roughly 0.45, and a Ni particle diameter of around 0.8 μm. For the support layer, the optimal porosity was approximately 0.45, and the optimal thickness was about 200 μm. With the aforementioned optimized structural parameters, the SOEC achieved a high current density of 1.33 A/cm² while maintaining a low thermal stress of only 111 MPa. This work not only deepens the researchers’ comprehension of the correlation between electrode structure and SOEC performance but also provides valuable theoretical guidance for the design and optimization of porous electrode design.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"417 ","pages":"Article 138587"},"PeriodicalIF":7.5,"publicationDate":"2026-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186643","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Optimization of gas injection process and pyrolysis temperature for autothermic in-situ conversion of oil shale with varying oil content","authors":"Boxun Wu ,&nbsp;Lili Qu ,&nbsp;Jiazong Li ,&nbsp;Chaofan Zhu","doi":"10.1016/j.fuel.2026.138615","DOIUrl":"10.1016/j.fuel.2026.138615","url":null,"abstract":"<div><div>Global oil shale resources are vast, but conventional extraction methods are unsustainable due to high energy consumption and environmental pollution. Autothermic in-situ conversion technology, which injects oxygen-containing gas to ignite char oxidation for in-situ heat generation, has emerged as the most promising approach for efficient development. However, the optimal gas injection strategy and pyrolysis temperature for diverse oil shale reservoirs remain unclear. This study selected three representative Chinese samples with different oil content: Xunyi with 6.02%, Fushun with 8.65%, and Huadian with 14.91%. Using energy balance modeling and product distribution analysis, we optimized gas injection strategy and pyrolysis temperature for shales of varying oil contents. Results demonstrate that nitrogen-air co-injection is the optimal gas injection strategy. By balancing oxidation-generated heat and heat transfer, it significantly enhances oil content to 6.5% and promotes char pore development with specific surface area of 32.49 m²/g at 450°C. For high and medium oil content samples, the critical temperature for peak oil content below the energy equilibrium point is recommended − 438°C for Huadian and 401°C for Fushun − balancing high conversion efficiency with low energy consumption. For the low oil content Xunyi sample, 400°C (16°C below equilibrium) is optimal, leveraging char exothermic heat (73% of heat absorption) to compensate for substantial formation heat loss of 27%. Field implementation requires differentiated control of oxidation intensity, oxygen injection volume and insulation measures, coupled with real-time monitoring of temperature fields and gas composition for feedback. Xunyi with high char yield 82.24% possesses the greatest heat generation potential, while Huadian with 72.16% necessitates enhanced heat supply assurance. This research provides a theoretical foundation and process framework for the differentiated self-heating development of oil shale resources.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"417 ","pages":"Article 138615"},"PeriodicalIF":7.5,"publicationDate":"2026-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186642","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"N and S co-doped graphene-based single-atom catalysts for highly efficient nitrate reduction","authors":"Jin-Hang Liu ,&nbsp;Yu Sun ,&nbsp;Xiaoduo Jiang ,&nbsp;Huixiong Jiang ,&nbsp;Ruirui Wang ,&nbsp;Yawei Wang ,&nbsp;Huixian Ye ,&nbsp;Xiudong Chen ,&nbsp;Li-Ming Yang","doi":"10.1016/j.fuel.2026.138650","DOIUrl":"10.1016/j.fuel.2026.138650","url":null,"abstract":"<div><div>The electrocatalytic reduction of nitrate to produce ammonia (NH₃) is regarded as a promising alternative to the Haber-Bosch process, as it simultaneously achieves wastewater treatment and resource recovery. This study investigates the electrocatalytic capabilities of TM-N<em>_x</em>S_4-<em>_x</em>@GR (<em>x</em> = 0, 1, 2, 3, 4) for converting NO₃^‒ to NH₃ using density functional theory (DFT). A four-step high-throughput screening process was employed, involving (1) stability assessment, (2) NO₃^‒ adsorption energy evaluation, (3) identification of potential-determining steps (PDSs), and (4) selectivity analysis for nitrate reduction, leading to the selection of nine potential catalysts: Ti-N₄@GR, Ti-N₂S₂-2@GR, V-N₃S₁@GR, V-N₂S₂-1@GR, V-N₂S₂-2@GR, Nb-N₃S₁@GR, Nb-N₂S₂-3@GR, Nb-S₄@GR and W-N₃S₁@GR. Among these, Ti-N₂S₂-2@GR (U_onset = -0.11 V) and Nb-N₃S₁@GR (U_onset = -0.13 V) demonstrated the most promising catalytic performance. Furthermore, a descriptor for screening nitrate reduction catalysts was identified, and molecular dynamics simulations indicated that the candidate catalysts have high experimental viability. This research provides a novel approach for developing electrocatalysts for the reduction of NO₃^‒ to NH₃ and encourages further experimental investigations.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"417 ","pages":"Article 138650"},"PeriodicalIF":7.5,"publicationDate":"2026-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186640","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}