Journal of The Energy Institute最新文献_第7页

In-situ hydrodeoxygenation of a lignin-derived monomer using Ar dielectric barrier discharge plasma: From conversion performance to mechanism analysis Ar介质阻挡放电等离子体原位加氢脱氧木质素衍生单体：从转化性能到机理分析

IF 6.2 2区工程技术 Q2 ENERGY & FUELS

Journal of The Energy Institute

Pub Date : 2026-02-01 Epub Date: 2025-10-15 DOI: 10.1016/j.joei.2025.102344

Yadi Liu, Yan Sun, Xiaojiao Wu, Hui Zhong, Yifan Peng, Yudong Song, Zixin Fu, Ying Sun, Xiaolong Wang

Bio-oil derived from lignin biomass serves as a promising alternative to fossil fuels. However, due to its high oxygen content and low energy density, it requires hydrodeoxygenation (HDO) to be viable as a biofuel. Non-thermal plasma, as an innovative molecular activation method, enables HDO of bio-oil under ambient conditions without catalysts. Nevertheless, the relationship between operating conditions, plasma characteristics, and product distribution remains unclear, necessitating elucidation of the underlying reaction mechanisms. Herein, we present an in-situ hydrogenation approach for the plasma-assisted conversion of a lignin monomer (guaiacol) using Ar dielectric barrier discharge plasma without an external hydrogen source. By integrating conversion experiments with reactive molecular dynamics simulations, we reveal the mechanisms governing the effects of temperature and H radical on guaiacol conversion. Results show that increasing temperature promotes demethoxylation of guaiacol, yielding cresol and phenol. Excessively high temperatures inhibit dehydroxylation while facilitating O-CH₃ bond cleavage, leading to increased formation of undesired catechol. Around 400 K represents an optimal reaction temperature. As the applied voltage increases, the concentrations of desired liquid products (cresol, phenol, anisole) first rise then decline. This occurs because while H radical concentration progressively rises with the voltage, H radical-mediated deoxygenation efficiency peaks and subsequently decreases. Thus, maintaining an optimal H radical concentration range enhances conversion efficiency. Overall, the revealed interaction mechanisms between plasma-generated H radicals and guaiacol provide novel insights and guiding principles for future bio-oil upgrading.

从木质素生物质中提取的生物油是一种很有前途的化石燃料替代品。然而，由于其高氧含量和低能量密度，它需要加氢脱氧（HDO）才能作为生物燃料。非热等离子体是一种创新的分子活化方法，可以在无催化剂的环境条件下实现生物油的HDO。然而，操作条件、等离子体特性和产物分布之间的关系仍不清楚，因此有必要阐明潜在的反应机制。在此，我们提出了一种原位加氢方法，用于等离子体辅助木质素单体（愈木酚）的转化，该方法使用Ar介质阻挡放电等离子体，无需外部氢源。通过将转化实验与反应分子动力学模拟相结合，揭示了温度和H自由基对愈创木酚转化的影响机制。结果表明，温度升高可促进愈创木酚脱甲氧基化反应，生成甲酚和苯酚。过高的温度抑制去羟基化，同时促进O-CH3键的裂解，导致不需要的儿茶酚的形成增加。400 K左右为最佳反应温度。随着施加电压的增加，所需液体产物（甲酚、苯酚、苯甲醚）的浓度先上升后下降。这是因为当H自由基浓度随电压逐渐升高时，H自由基介导的脱氧效率达到峰值，随后下降。因此，保持一个最佳的H自由基浓度范围可以提高转化效率。总之，揭示了等离子体生成的H自由基与愈创木酚之间的相互作用机制，为未来的生物油升级提供了新的见解和指导原则。

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引用次数: 0

Development of a copper doped iron-based oxygen carrier for hydrogen production via mid-temperature chemical looping 中温化学环法制氢用铜掺杂铁基氧载体的研制

IF 6.2 2区工程技术 Q2 ENERGY & FUELS

Journal of The Energy Institute

Pub Date : 2026-02-01 Epub Date: 2025-11-07 DOI: 10.1016/j.joei.2025.102361

Yu Fang , Jiquan Luo , Zhulian Li , Junnan Zhan , Kai Liu , Qibin Liu

Chemical looping reforming (CLR) offers a promising approach for low-carbon hydrogen production by integrating fuel conversion with inherent CO₂ separation. In this study, iron-based oxygen carriers doped with nickel and copper were synthesized to improve reactivity and cyclic stability. Structural characterization via X-ray diffractometer (XRD) and energy-dispersive X-ray spectrometer (SEM/EDS) confirmed the formation of active phases including NiFe₂O₄ and CuFe₂O₄, which have homogeneous elemental dispersion and nanostructured morphologies. Temperature programmed reduction experiments in TGA revealed that Ni doping enhances reaction rates, while copper doping lowers the reduction temperature. Among the synthesized carriers, 1 wt%Cu–20NiFe exhibited the best overall performance in terms of methane conversion (82.45 %), hydrogen yield (74.40 mL/g_OC), and carbon monoxide yield (22.04 mL/g_OC) at 600 °C. Steam-assisted CLR experiments show that water significantly improved H₂ production, and appropriate steam flow could maximize hydrogen yield while suppressing carbon deposition. Long-term redox cycling (200 cycles) verified the structural integrity and oxygen transfer stability of 1 wt%Cu–20NiFe. X-ray photoelectron spectroscopy (XPS) analyses across different reaction stages confirmed the cyclic migration of lattice oxygen and complete regeneration of the oxygen carrier. This work demonstrates that micro-doped Cu in Ni–Fe-based oxygen carriers effectively enhances CLR hydrogen production, providing a foundation for further scale-up and integration in chemical looping hydrogen systems.

化学环重整（CLR）将燃料转化与固有的二氧化碳分离相结合，为低碳制氢提供了一种很有前途的方法。本研究合成了掺杂镍和铜的铁基氧载体，以提高反应性和循环稳定性。通过x射线衍射仪（XRD）和能量色散x射线能谱仪（SEM/EDS）的结构表征，证实了NiFe2O4和CuFe2O4等活性相的形成，具有均匀的元素色散和纳米结构形态。温度程序还原实验表明，Ni的加入提高了反应速率，而铜的加入降低了反应温度。在600℃时，1 wt% Cu-20NiFe在甲烷转化率（82.45%）、氢气产率（74.40 mL/gOC）和一氧化碳产率（22.04 mL/gOC）方面表现最佳。蒸汽辅助CLR实验表明，水可以显著提高H2产量，适当的蒸汽流量可以最大限度地提高氢气产量，同时抑制碳沉积。长期氧化还原循环（200次）验证了1 wt% Cu-20NiFe的结构完整性和氧传递稳定性。不同反应阶段的x射线光电子能谱（XPS）分析证实了晶格氧的循环迁移和氧载体的完全再生。本研究表明，在ni - fe基氧载体中微掺杂Cu有效地提高了CLR制氢量，为进一步扩大和集成化学环氢系统提供了基础。

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引用次数: 0

Study of mesoporous silica-supported catalysts for the selective catalytic reduction of NOx using NH3 as reducing agent 介孔二氧化硅负载催化剂以NH3为还原剂选择性催化还原NOx的研究

IF 6.2 2区工程技术 Q2 ENERGY & FUELS

Journal of The Energy Institute

Pub Date : 2026-02-01 Epub Date: 2025-11-27 DOI: 10.1016/j.joei.2025.102386

Shyam Sunder Rao, Rohit Kumar Yadav, Vivek Kumar Patel, Abhishek Anand, Sweta Sharma

This study evaluates the performance of newly developed MnO₂/CeO₂-KIT-6 and MnO₂/CeO₂-SBA-15 catalysts for NO reduction via the NH₃-SCR process. The catalysts were thoroughly characterized using a range of techniques, including Brunauer–Emmett–Teller (BET), X-ray diffraction (XRD), transmission electron microscopy (TEM), X-ray photoelectron spectroscopy (XPS), scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDX), and Raman spectroscopy. XRD analysis revealed a cubic phase structure in both CeO₂ and MnO₂. Among the two, the MnO₂/CeO₂-KIT-6 catalyst showed the highest contents of Ce³⁺ (54.0 %), Mn⁴⁺ (71.0 %), and surface adsorbed oxygen (75.4 %). Catalytic activity tests demonstrated that MnO₂/CeO₂-KIT-6 outperformed MnO₂/CeO₂-SBA-15 across a temperature range of 50–450 °C, achieving a maximum NO conversion of 75 % and N₂ selectivity of 86 % at 250 °C. Furthermore, increasing the MnO₂ loading in the (20 wt%) MnO₂/CeO₂-KIT-6 catalyst improved NO conversion and N₂ selectivity, reaching 80 % and nearly 89 %, respectively.

研究了新开发的MnO2/CeO2-KIT-6和MnO2/CeO2-SBA-15催化剂在NH3-SCR工艺中还原NO的性能。利用Brunauer-Emmett-Teller （BET）、x射线衍射（XRD）、透射电子显微镜（TEM）、x射线光电子能谱（XPS）、扫描电子显微镜（SEM）、能量色散x射线能谱（EDX）和拉曼光谱等一系列技术对催化剂进行了全面表征。XRD分析表明，CeO2和MnO2均为立方相结构。其中，MnO2/CeO2-KIT-6催化剂的Ce3+(54.0%)、Mn4+(71.0%)和表面吸附氧（75.4%）含量最高。催化活性测试表明，在50-450℃的温度范围内，MnO2/CeO2-KIT-6的催化活性优于MnO2/CeO2-SBA-15，在250℃时，NO转化率达到75%，N2选择性达到86%。此外，增加（20wt %） MnO2/CeO2-KIT-6催化剂中MnO2的负载可提高NO转化率和N2选择性，分别达到80%和近89%。

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引用次数: 0

Study of NOx formation characteristics and influencing parameters in refuse derived fuel combustion using response surface methodology 利用响应面法研究垃圾衍生燃料燃烧中NOx形成特性及影响参数

IF 6.2 2区工程技术 Q2 ENERGY & FUELS

Journal of The Energy Institute

Pub Date : 2026-02-01 Epub Date: 2025-12-05 DOI: 10.1016/j.joei.2025.102403

Zhengming Yi , Zihang Zhou , Zhuo Deng , Xiaolin Chen

Refuse-derived fuel (RDF), a promising alternative fuel for energy recovery and waste treatment, generates nitrogen oxides (NO_x) during precalciner combustion. This study systematically investigates the interactive effects of three key operational parameters—combustion temperature, O₂ concentration, and CaO mass ratio—on NO_x generation characteristics during RDF combustion using Response Surface Methodology (RSM). A Box-Behnken experimental design was employed to develop a quadratic regression model for NO_x emissions, followed by analysis of variance (ANOVA) and model validation. The results indicate that O₂ concentration has the most significant impact on the peak NO_x release (Peak-NO_x), with a model F-statistic of 15.76 and a probability value P < 0.01. An increase in O₂ concentration weakens the influence of combustion temperature on Peak-NO_x, while an increase in the CaO mass ratio alters the trend of temperature's effect on Peak-NO_x. On the other hand, combustion temperature exhibits the greatest influence on total NO_x generation (Total-NO_x), with parameter interactions being significant only within the 800 °C–900 °C range. The developed models show high goodness-of-fit, with R² values of 0.9216 for Peak-NO_x and 0.9835 for Total-NO_x. Furthermore, multi-objective optimization identified the optimal combustion parameters (884 °C, 13 % O₂, 6 % CaO), under which Peak-NO_x and Total-NO_x were reduced to 236 ppm and 0.87 mg, respectively. These findings provide a theoretical foundation and technical guidance for controlling NO_x emissions during RDF combustion in precalciners.

垃圾衍生燃料（RDF）是一种很有前途的能源回收和废物处理替代燃料，在分解炉燃烧过程中产生氮氧化物（NOx）。本研究采用响应面法（RSM）系统地研究了三个关键操作参数——燃烧温度、O2浓度和CaO质量比——对RDF燃烧过程中NOx生成特性的交互影响。采用Box-Behnken实验设计建立NOx排放二次回归模型，并进行方差分析（ANOVA）和模型验证。结果表明，O2浓度对NOx峰值释放量（peak -NOx）的影响最为显著，模型f统计量为15.76，概率值P <； 0.01。O2浓度的增加减弱了燃烧温度对Peak-NOx的影响，而CaO质量比的增加改变了温度对Peak-NOx的影响趋势。另一方面，燃烧温度对总NOx生成（total -NOx）的影响最大，参数交互作用仅在800°C - 900°C范围内显著。所建立的模型拟合优度较高，Peak-NOx和Total-NOx的R2值分别为0.9216和0.9835。通过多目标优化，确定了最佳燃烧参数（884°C, 13% O2, 6% CaO），峰值nox和总nox分别降至236 ppm和0.87 mg。研究结果为控制分解炉内RDF燃烧过程中NOx的排放提供了理论基础和技术指导。

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引用次数: 0

Mechanochemistry: A powerful tool to engineer catalyst's functionality 机械化学：设计催化剂功能的有力工具

IF 6.2 2区工程技术 Q2 ENERGY & FUELS

Journal of The Energy Institute

Pub Date : 2026-02-01 Epub Date: 2025-10-22 DOI: 10.1016/j.joei.2025.102358

Abdulhammed K. Hamzat , Fawziyah Oyefunke Olarinoye , Basiru O. Yusuf , Abdulkadir Tanimu

Mechanochemistry has emerged as a transformative and sustainable approach in catalysis, redefining traditional methods of catalyst synthesis and modification through solvent-free and scalable processes. This review delves into its innovative applications, showcasing how mechanochemical techniques like ball milling enable precise control over material properties, including nanostructuring, particle size reduction, and defect engineering. These advancements have paved the way for catalysts with enhanced activity, selectivity, and stability, which are crucial for emerging industrial processes such as CO₂ reforming, hydrogenation, and oxidation reactions. Despite its ground-breaking potential, challenges related to mechanistic understanding, industrial scalability, and cross-laboratory reproducibility persist. This review emphasizes that integrating advanced in-situ characterization techniques and computational modeling is vital for overcoming these barriers. By doing so, mechanochemistry can be firmly positioned as a cornerstone for future innovations in sustainable catalyst design and green chemical manufacturing.

机械化学已经成为一种具有变革性和可持续性的催化方法，通过无溶剂和可扩展的工艺重新定义了传统的催化剂合成和改性方法。这篇综述深入探讨了它的创新应用，展示了像球磨这样的机械化学技术是如何精确控制材料性能的，包括纳米结构、颗粒尺寸减小和缺陷工程。这些进步为具有更高活性、选择性和稳定性的催化剂铺平了道路，这对于二氧化碳重整、氢化和氧化反应等新兴工业过程至关重要。尽管它具有突破性的潜力，但与机理理解、工业可扩展性和跨实验室可重复性相关的挑战仍然存在。这篇综述强调，集成先进的原位表征技术和计算建模对于克服这些障碍至关重要。通过这样做，机械化学可以牢固地定位为未来可持续催化剂设计和绿色化工制造创新的基石。

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引用次数: 0

A numerical parametric analysis for NOx reduction and combustion performance of ammonia fuels blended with direct and cracked hydrogen 直接氢和裂化氢混合氨燃料NOx还原和燃烧性能的数值参数分析

IF 6.2 2区工程技术 Q2 ENERGY & FUELS

Journal of The Energy Institute

Pub Date : 2026-02-01 Epub Date: 2025-10-22 DOI: 10.1016/j.joei.2025.102353

Tao Xie , Rui Zhang , Xiaojuan Hao , Huile Jin , Woo Jin Lee , Jim Patel , Liyuan Fan , Chao'en Li , Shun Wang , Maorong Chai

Ammonia possesses significant potential in clean energy applications. However, its inherently low flammability somehow confronts a major challenge for its direct applications, necessitating the utilization of effective strategies to enhance its combustion. Among these, the combustion of hydrogen-ammonia mixtures has emerged as a promising approach for improving the combustion characteristics of ammonia. Nevertheless, the presence of nitrogen, a by-product of in-line ammonia cracking, causes the two fuel systems—one with cracked hydrogen and one with direct hydrogen—to behave differently during combustion. In this study, a chemical kinetic analysis was conducted to study the combustion characteristics of hydrogen-ammonia mixtures from different sources. Key combustion parameters—including laminar burning velocity, ignition delay time, and NO_x emissions—were evaluated across a wide range of conditions: equivalence ratios (0.7–1.4), hydrogen blending ratios (0–0.3), oxygen content of oxidizer (0.21–0.71), and inlet temperatures (298–2000 K) and pressures (1–60 atm). Sensitivity analysis was also performed to identify the important reactions involved. The optimal hydrogen blending ratio was determined to be 30 vol% based on its enhancement of laminar burning velocity and its favorable NO_x emission levels, benchmarked against a baseline methane flame. Four key fundamental reactions exerted significant influence on both flame propagation and ignition. A two-stage combustion strategy demonstrated considerable advantages, with the lowest NO_x emission intensity observed when the overall equivalence ratio was 0.65 and the ratio of secondary to primary oxygen flow was maintained between 75 and 80 %. These findings provide guidance for developing efficient, low-emission combustion strategies for hydrogen-ammonia fuels.

氨在清洁能源方面具有巨大的应用潜力。然而，其固有的低可燃性在某种程度上面临着其直接应用的主要挑战，需要利用有效的策略来增强其燃烧。其中，氢-氨混合燃烧已成为改善氨燃烧特性的一种有前途的方法。然而，氨在线裂解的副产物氮的存在，导致两种燃料系统——一种是裂解氢，另一种是直接氢——在燃烧过程中表现不同。本研究通过化学动力学分析研究了不同来源的氢-氨混合物的燃烧特性。关键的燃烧参数——包括层流燃烧速度、点火延迟时间和氮氧化物排放——在广泛的条件下进行了评估：当量比（0.7-1.4）、氢混合比（0-0.3）、氧化剂氧含量（0.21-0.71）、入口温度（298-2000 K）和压力（1-60 atm）。还进行了敏感性分析以确定所涉及的重要反应。基于层流燃烧速度的提高和有利的NOx排放水平（以基线甲烷火焰为基准），确定了最佳氢气混合比例为30 vol%。四个关键的基本反应对火焰的传播和着火都有重要的影响。两级燃烧策略显示出相当大的优势，当总当量比为0.65，二次氧流与一次氧流的比例保持在75 - 80%之间时，NOx排放强度最低。这些发现为开发高效、低排放的氢氨燃料燃烧策略提供了指导。

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引用次数: 0

Comparison of pyrolysis kinetic parameters and products of agroforestry residues: A study on corn stalk and poplar sawdust 农林业废弃物热解动力学参数及产物比较——以玉米秸秆和杨木木屑为研究对象

IF 6.2 2区工程技术 Q2 ENERGY & FUELS

Journal of The Energy Institute

Pub Date : 2026-02-01 Epub Date: 2025-12-16 DOI: 10.1016/j.joei.2025.102426

Shuaihua Guo , Zhiwei Wang , Wei Wang , Zhuo Chen , Xueqin Li , Hongxun Zhang , Tingzhou Lei

To achieve carbon peaking and carbon neutrality, developing efficient energy conversion technologies for forestry and agricultural residues is a critical strategy for reconciling the tension between economic development and reducing fossil energy consumption while mitigating environmental pollution. This study employs thermogravimetric analysis and a pyrolyzer coupled with gas chromatography/mass spectrometry to investigate the pyrolysis characteristics, kinetic behaviors, and product distribution of representative agroforestry residues, specifically poplar sawdust and corn stalk. The analysis reveals negligible differences in the volatile matter and fixed carbon content between poplar sawdust and corn stalk. However, when compared, corn stalk demonstrates a significantly higher ash content. Based on the mass conversion rate (α), the pyrolysis process of biomass can be categorized into three distinct stages: the initial stage (0 <α ≤ 0.1), the pyrolysis stage (0.1<α ≤ 0.9), and the final stage (0.9<α < 1). The thermogravimetric curves indicate that the fundamental pyrolysis of agroforestry residues is completed at 550 °C. The kinetic parameters of the pyrolysis stage (0.1<α ≤ 0.9) for poplar sawdust (42.40 kJ/mol) and poplar sawdust (39.34 kJ/mol) were calculated according to the Coats-Redfern model. The differences in pyrolysis stages and reactivity revealed by kinetic analysis provide a crucial link for understanding the distribution of products subsequently detected by Py-GC/MS. Furthermore, product analysis shows that differences in the products generated by the pyrolysis of the two materials primarily arise from their distinct chemical compositions. Specifically, poplar sawdust, being rich in lignin, yields higher concentrations of acids (27.43 %) and phenols (13.13 %), whereas corn stalk, which is abundant in hemicellulose and cellulose, produces greater quantities of ketones (33.34 %) and furans (16.67 %). These research findings offer mechanistic understanding of biomass reaction pathways, and reveal the correlations between feedstock composition and pyrolysis kinetic characteristics as well as product distribution, providing critical basis for targeted design of pyrolysis process parameters and optimization of product-oriented regulation strategies.

为了实现碳峰值和碳中和，开发有效的林业和农业废弃物能源转换技术是协调经济发展与减少化石能源消耗之间的紧张关系，同时减轻环境污染的关键战略。本研究采用热重分析法和热解仪结合气相色谱/质谱法研究了代表性农林业废弃物，特别是杨木锯末和玉米秸秆的热解特性、动力学行为和产物分布。分析表明，杨木木屑和玉米秸秆在挥发物和固定碳含量上的差异可以忽略不计。但是，玉米秸秆的灰分含量明显高于玉米秸秆。根据质量转化率（α），将生物质热解过程分为初始阶段（0 <α≤0.1）、热解阶段（0.1<α≤0.9）和末阶段（0.9<α < 1）三个阶段。热重曲线表明，农林业废弃物的基本热解在550℃完成。根据Coats-Redfern模型计算了杨木木屑（42.40 kJ/mol）和杨木木屑（39.34 kJ/mol）热解阶段的动力学参数（0.1<α≤0.9）。动力学分析揭示了热解阶段和反应性的差异，为了解随后通过Py-GC/MS检测到的产物分布提供了关键环节。此外，产物分析表明，两种材料热解产物的差异主要是由于它们的化学成分不同。具体来说，杨木木屑富含木质素，能产生更高浓度的酸（27.43%）和酚（13.13%），而玉米秸秆富含半纤维素和纤维素，能产生更多的酮（33.34%）和呋喃（16.67%）。这些研究结果为生物质的反应途径提供了机理认识，揭示了原料组成与热解动力学特征及产物分布之间的相关性，为有针对性地设计热解工艺参数和优化产品导向调控策略提供了重要依据。

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引用次数: 0

Experimental study and kinetic analysis of the role of H2O on CO-NH3 Co-oxidation in a plug flow reactor 塞流反应器中H2O对CO-NH3共氧化作用的实验研究及动力学分析

IF 6.2 2区工程技术 Q2 ENERGY & FUELS

Journal of The Energy Institute

Pub Date : 2026-02-01 Epub Date: 2025-11-07 DOI: 10.1016/j.joei.2025.102369

Kun Li, Leming Cheng, Qifeng Yu, Weiguo Zhang

Co-firing of NH₃ with coal became an interesting topic due to the issues of carbon dioxide emissions. The reactivity variations of NH₃ with CO, as well as the formation of NO and N₂O under H₂O-free and H₂O-containing condition is one of the important aspects during the coal and NH₃ co-firing process. In this work, experimental and kinetic studies were conducted on the co-oxidation of CO and NH₃ in a plug flow reactor to investigate these characteristics. Influencing parameters including temperature, initial CO and H₂O concentration were examined. Results indicates that the onset temperature of NH₃ decreases and the formation of NO and N₂O increases with increasing initial CO concertation under H₂O-free conditions. The presence of NH₃ inhibits CO conversion due to their competition for OH. Under H₂O-containing conditions, H₂O reduces the onset temperature of the CO-NH₃ co-oxidation and promotes CO burnout under both fuel-lean and fuel-rich conditions. Meanwhile, H₂O inhibits NO formation while N₂O generation was enhanced. This is attributed to increased OH level through the reactions H₂O + O = 2OH and H₂O + H = OH + H₂, along with reduced concentrations of O and H radicals. These changes enhance CO reactivity in the early stages and alters NO formation pathway. The decrease in O radical suppresses the NH₂ → HNO → NO pathway, while the increase in OH radical promotes NH₂ to NH conversion. It enhances the NH₂ → NH → NO and NH₂ → NH → HNO → NO pathways. Additionally, the increased NH radical concentration favors the NH₂ → NH → N₂O pathway, which contributes to increased N₂O yields.

由于二氧化碳排放的问题，NH3与煤共烧成为一个有趣的话题。无水和含水条件下NH3与CO的反应性变化以及NO和N2O的生成是煤与NH3共烧过程的重要方面之一。在这项工作中，通过实验和动力学研究在塞流反应器中CO和NH3共氧化来研究这些特性。考察了温度、CO初始浓度和H2O初始浓度等参数的影响。结果表明：在无h2o条件下，随着初始CO浓度的增加，NH3的起始温度降低，NO和N2O的生成增加；NH3的存在抑制了CO的转化，因为它们竞争OH。在含水条件下，H2O降低了CO- nh3共氧化的起始温度，促进了贫燃料和富燃料条件下CO的燃尽。同时，H2O抑制NO的生成，促进N2O的生成。这是由于H2O + O = 2OH和H2O + H = OH + H2反应增加了OH水平，同时O和H自由基浓度降低。这些变化在早期阶段增强了CO的反应性，改变了NO的形成途径。O自由基的减少抑制NH2→HNO→NO途径，而OH自由基的增加促进NH2到NH的转化。增强NH2→NH→NO和NH2→NH→HNO→NO通路。此外，NH自由基浓度的增加有利于NH2→NH→N2O途径，这有助于提高N2O产率。

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引用次数: 0

OH* chemiluminescence in non-premixed industrial natural gas/hydrogen flames under air-fuel and oxy-fuel conditions: Kinetics modeling and experimental validation 在空气燃料和氧燃料条件下，非预混工业天然气/氢气火焰中的OH*化学发光：动力学建模和实验验证

IF 6.2 2区工程技术 Q2 ENERGY & FUELS

Journal of The Energy Institute

Pub Date : 2026-02-01 Epub Date: 2025-10-30 DOI: 10.1016/j.joei.2025.102355

Georg Daurer , Stefan Schwarz , Joshua Slawatycki , Martin Demuth , Christian Gaber , Christoph Hochenauer

The application of OH* chemiluminescence diagnostics is becoming increasingly prevalent in the combustion characterization of hydrogen. As the current literature is lacking a systematic study of OH* chemiluminescence in non-premixed turbulent natural gas (NG) and hydrogen (H₂) flames, the present work was designed to address this research gap. Therefore, extensive experiments were performed on a semi-industrial burner operating at 50–100 kW in NG/H₂–Air/O₂ combustion modes, which were complemented by comprehensive numerical simulations, including 1D laminar counterflow diffusion flamelet calculations and full 3D CFD simulations of the semi-industrial furnace setup. In this way, an OH* chemistry model is presented that accurately predicts the global reaction zone characteristics and their difference between CH₄ and H₂ in air-fired and oxygen-fired flames. The comprehensive numerical approach, in conjunction with the subsequent study of different operating conditions, yielded novel insights into both combustion modeling and the underlying thermochemical phenomena, providing an essential contribution to the transition of the thermal energy sector towards hydrogen as an alternative carbon-free fuel.

OH*化学发光诊断在氢燃烧表征中的应用越来越普遍。由于目前文献缺乏对非预混湍流天然气（NG）和氢气（H2）火焰中OH*化学发光的系统研究，本研究旨在弥补这一研究空白。因此，在50-100 kW的半工业燃烧器上，在NG/ H2-Air /O2燃烧模式下进行了大量实验，并辅以全面的数值模拟，包括一维层流逆流扩散火焰计算和半工业炉设置的全3D CFD模拟。通过这种方法，提出了一个OH*化学模型，准确地预测了空气燃烧和氧气燃烧火焰中CH4和H2的整体反应区特征及其差异。综合数值方法，结合随后对不同操作条件的研究，对燃烧模型和潜在的热化学现象都产生了新的见解，为热能部门向氢作为替代无碳燃料的过渡做出了重要贡献。

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引用次数: 0

A review of hybrid computational fluid dynamics and machine learning approaches for the combustion of alternative fuels 替代燃料燃烧的混合计算流体动力学和机器学习方法综述

IF 6.2 2区工程技术 Q2 ENERGY & FUELS

Journal of The Energy Institute

Pub Date : 2026-02-01 Epub Date: 2025-11-28 DOI: 10.1016/j.joei.2025.102384

Evans K. Quaye , Pan Jianfeng , Fan Baowei , Lu Qingbo , Zhang Yi , Jiang Chao , Li Zhongjia , Yang Wenming

The transition to clean fuels is essential for meeting global decarbonization objectives. However, the complex combustion modeling and optimization of these fuels pose significant challenges. Traditional modeling approaches like Computational Fluid Dynamics (CFD), although accurate and foundational, struggle with computational costs, limited scalability, and fidelity trade-offs in combustion systems. This review seeks to evaluate the challenges and transformative potential of combining CFD with Machine Learning (ML) to the combustion of three key candidate fuels in the transition towards a sustainable energy future namely; hydrogen, ammonia, and biofuels. ML techniques including Artificial Neural Network (ANN), Gaussian Processes and Reinforcement Learning, are shown to supplement CFD workflows by accelerating the combustion process and the characteristics of these fuels. Case studies show that CFD-ML hybrid can speed up computations by up to about two orders of magnitude without significantly compromising the accuracy. This enables the real-time optimization of the combustion, mitigate NOx formation, reduce unburned ammonia-slips and addresses the soot formation of biofuels. Despite these advances, unaddressed challenges like data scarcity for high-pressure regimes, interpretability of the so-called black-box ML models, and scalability gaps in industrial applications still exist. The review identifies physics-informed ML models, digital twins, and established critical algorithm selection criteria essential for successfully integrating ML into CFD combustion studies. This interdisciplinary convergence has proven to be an efficient tool in combustion studies while accelerating the design of carbon-neutral energy systems. The study therefore harnesses CFD-ML synergy for applications in modeling sustainable combustion technologies for power generation, aviation, and heavy industry.

向清洁燃料过渡对于实现全球脱碳目标至关重要。然而，这些燃料复杂的燃烧建模和优化带来了重大挑战。计算流体动力学（CFD）等传统建模方法虽然准确且基础，但在燃烧系统中存在计算成本、有限的可扩展性和保真度权衡等问题。本综述旨在评估将CFD与机器学习（ML）结合起来，在向可持续能源未来过渡的过程中燃烧三种关键候选燃料的挑战和变革潜力，即：氢，氨和生物燃料。包括人工神经网络（ANN）、高斯过程（Gaussian Processes）和强化学习（Reinforcement Learning）在内的机器学习技术通过加速燃烧过程和这些燃料的特性来补充CFD工作流程。案例研究表明，CFD-ML混合可以在不显著影响准确性的情况下将计算速度提高约两个数量级。这可以实现燃烧的实时优化，减少氮氧化物的形成，减少未燃烧的氨滑，并解决生物燃料的烟灰形成问题。尽管取得了这些进步，但仍存在一些未解决的挑战，如高压环境下的数据稀缺、所谓的黑箱ML模型的可解释性以及工业应用中的可扩展性差距。该综述确定了基于物理的ML模型、数字双胞胎，并建立了将ML成功集成到CFD燃烧研究中必不可少的关键算法选择标准。这种跨学科的融合已被证明是燃烧研究的有效工具，同时加速了碳中性能源系统的设计。因此，该研究利用CFD-ML协同作用，为发电、航空和重工业的可持续燃烧技术建模提供了应用。

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