Pub Date : 2026-01-08DOI: 10.1016/j.fuel.2026.138293
Zihan Yan , Huimin Yin , Lining Wu , Mengxin Wen , Zhihang Zheng , Xiuying Yao , Chunxi Lu
In this study, to explore the influence of nozzle jets on the gas–solid flow behavior in a downer reactor, different forms of jets are introduced in the fully developed section of the downer reactor. Numerical simulations are conducted to examine the effects of different jet forms (upward and downward-inclined jets) and jet angles on the gas–solid flow behavior. The Kutta-Joukowski theorem, which was originally developed in aerodynamics, is adopted in this study to analyze lateral forces in the gas–solid flow system. The results show that after the introduction of a jet, the radial particle velocity distribution in the downer reactor becomes more uniform. Compared to downward inclined jets, upward jets, which interact counter-currently with the particle flow, are more effective in increasing the particle concentration within the downer reactor. The solid holdup at the reactor center in the dense-phase region is 1 to 6.6 times higher in the presence of jets than in the absence of jets at the same gas flow rate. For both upward and downward jets, the 60° axial nozzle-wall angle shows the best center concentration enhancement effect. Additionally, the larger the axial nozzle-wall angle is, the easier it is for particles to recover to the uniform distribution.
{"title":"Effects of different jet forms on the gas–solid flow behavior in a downer reactor","authors":"Zihan Yan , Huimin Yin , Lining Wu , Mengxin Wen , Zhihang Zheng , Xiuying Yao , Chunxi Lu","doi":"10.1016/j.fuel.2026.138293","DOIUrl":"10.1016/j.fuel.2026.138293","url":null,"abstract":"<div><div>In this study, to explore the influence of nozzle jets on the gas–solid flow behavior in a downer reactor, different forms of jets are introduced in the fully developed section of the downer reactor. Numerical simulations are conducted to examine the effects of different jet forms (upward and downward-inclined jets) and jet angles on the gas–solid flow behavior. The Kutta-Joukowski theorem, which was originally developed in aerodynamics, is adopted in this study to analyze lateral forces in the gas–solid flow system. The results show that after the introduction of a jet, the radial particle velocity distribution in the downer reactor becomes more uniform. Compared to downward inclined jets, upward jets, which interact counter-currently with the particle flow, are more effective in increasing the particle concentration within the downer reactor. The solid holdup at the reactor center in the dense-phase region is 1 to 6.6 times higher in the presence of jets than in the absence of jets at the same gas flow rate. For both upward and downward jets, the 60° axial nozzle-wall angle shows the best center concentration enhancement effect. Additionally, the larger the axial nozzle-wall angle is, the easier it is for particles to recover to the uniform distribution.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"413 ","pages":"Article 138293"},"PeriodicalIF":7.5,"publicationDate":"2026-01-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145922614","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}
Pub Date : 2026-01-08DOI: 10.1016/j.fuel.2026.138302
Jinguang Li, Lei Wang, Gequn Shu, Xingqian Mao, Haiqiao Wei, Jiaying Pan
Compared to active pre-chambers, passive pre-chambers offer significant advantages due to their simple structure and the elimination of major modifications to the cylinder head. The nozzle diameter is a key parameter affecting jet ignition characteristics, yet its effects under different reactive conditions, particularly in combination with fuel reactivity, remain insufficiently understood. This study investigates the influence of nozzle diameter on jet ignition characteristics of ammonia-hydrogen blends using a rapid compression machine equipped with a passive pre-chamber, allowing systematic variation of hydrogen blending ratios. Results indicate that excessively small nozzle diameters generate a strong throttling effect, suppressing pre-chamber ignition, whereas higher fuel reactivity enhances ignition. Conversely, high-speed jets promote intense shear interactions with the mixture, leading to significant heat loss and combustion instability in the main chamber. Large nozzle diameters result in lower jet kinetic energy and weaker turbulence, slowing flame propagation during the late combustion phase. For hydrogen blending ratios of 0–5 %, the 4 mm nozzle yields the fastest combustion rate, while optimal ignition performance occurs with the 3 mm and 2 mm nozzles at hydrogen blending ratios of 10 % and 20 %, respectively. Decreasing nozzle diameter or hydrogen content shifts ignition from flame-induced to jet-induced. The combined effects of fuel reactivity and nozzle diameter define four combustion regimes: misfire, unstable combustion, rapid combustion, and slow combustion. Additionally, ignition delay is found to be largely insensitive to jet velocity under high-reactivity conditions.
{"title":"Combined effects of pre-chamber nozzle diameter and fuel reactivity on jet ignition characteristics of ammonia-hydrogen blends","authors":"Jinguang Li, Lei Wang, Gequn Shu, Xingqian Mao, Haiqiao Wei, Jiaying Pan","doi":"10.1016/j.fuel.2026.138302","DOIUrl":"10.1016/j.fuel.2026.138302","url":null,"abstract":"<div><div>Compared to active pre-chambers, passive pre-chambers offer significant advantages due to their simple structure and the elimination of major modifications to the cylinder head. The nozzle diameter is a key parameter affecting jet ignition characteristics, yet its effects under different reactive conditions, particularly in combination with fuel reactivity, remain insufficiently understood. This study investigates the influence of nozzle diameter on jet ignition characteristics of ammonia-hydrogen blends using a rapid compression machine equipped with a passive pre-chamber, allowing systematic variation of hydrogen blending ratios. Results indicate that excessively small nozzle diameters generate a strong throttling effect, suppressing pre-chamber ignition, whereas higher fuel reactivity enhances ignition. Conversely, high-speed jets promote intense shear interactions with the mixture, leading to significant heat loss and combustion instability in the main chamber. Large nozzle diameters result in lower jet kinetic energy and weaker turbulence, slowing flame propagation during the late combustion phase. For hydrogen blending ratios of 0–5 %, the 4 mm nozzle yields the fastest combustion rate, while optimal ignition performance occurs with the 3 mm and 2 mm nozzles at hydrogen blending ratios of 10 % and 20 %, respectively. Decreasing nozzle diameter or hydrogen content shifts ignition from flame-induced to jet-induced. The combined effects of fuel reactivity and nozzle diameter define four combustion regimes: misfire, unstable combustion, rapid combustion, and slow combustion. Additionally, ignition delay is found to be largely insensitive to jet velocity under high-reactivity conditions.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"413 ","pages":"Article 138302"},"PeriodicalIF":7.5,"publicationDate":"2026-01-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145922620","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}
Pub Date : 2026-01-08DOI: 10.1016/j.fuel.2026.138306
Pan Qu , Zhenlu Zhao
The development of high-performance, long-lasting bifunctional electrocatalysts is crucial for overall water splitting to drive the advancement of sustainable energy technology. In this study, we developed a Ni2P/Fe2P heterostructure composite catalyst supported on a NiFe Prussian blue analog (PBA) framework, designated Ni2P/Fe2P@NiFe PBA/NF, through sequential hydrothermal and phosphidation syntheses. The robust three-dimensional network formed by the in situ growth of Ni2P/Fe2P@NiFe PBA/NF on nickel foam provides integrated conduction pathways. This composite structure may facilitate electron conduction among the NF, Ni2P/Fe2P, and NiFe PBA. The heterojunction between Ni2P and Fe2P effectively accelerated electron transport, thereby achieving stable and efficient catalytic performance. Consequently, electrochemical tests in 1 M KOH demonstrated outstanding bifunctional activity, with overpotentials as low as 239 ± 5 mV for the oxygen evolution reaction (OER) and 174 ± 12 mV for the hydrogen evolution reaction (HER) at a current density of 100 mA cm−2. The catalyst outperformed benchmark catalysts, such as RuO2 and Pt/C, at high current densities and maintained significant stability after 100 h of continuous operation. Moreover, a two-electrode electrolyzer assembled with Ni2P/Fe2P@NiFe PBA/NF as both the anode and cathode exhibited excellent overall water-splitting performance, achieving a low cell voltage of 1.49 V at 10 mA cm−2 along with remarkable stability exceeding 100 h.
高性能、长效双功能电催化剂的开发是推动可持续能源技术进步的关键。在本研究中,我们开发了Ni2P/Fe2P异质结构复合催化剂,负载在NiFe普鲁士蓝类似物(PBA)框架上,命名为Ni2P/Fe2P@NiFe PBA/NF。Ni2P/Fe2P@NiFe PBA/NF在泡沫镍上原位生长形成坚固的三维网络,提供了完整的传导途径。这种复合结构可以促进NF、Ni2P/Fe2P和NiFe - PBA之间的电子传导。Ni2P和Fe2P之间的异质结有效地加速了电子传递,从而实现了稳定高效的催化性能。因此,在1 M KOH条件下的电化学测试显示出出色的双功能活性,在电流密度为100 mA cm−2时,析氧反应(OER)的过电位低至239±5 mV,析氢反应(HER)的过电位低至174±12 mV。在高电流密度下,该催化剂的性能优于RuO2和Pt/C等基准催化剂,并在连续运行100小时后保持了显著的稳定性。此外,以Ni2P/Fe2P@NiFe PBA/NF作为阳极和阴极的双电极电解槽具有出色的整体水分解性能,在10 mA cm - 2下电池电压低至1.49 V,并且超过100 h的稳定性显著。
{"title":"An interfacially engineered Ni2P/Fe2P heterostructure grown on NiFe PBA/NF as a high-efficiency bifunctional electrocatalyst for overall water splitting","authors":"Pan Qu , Zhenlu Zhao","doi":"10.1016/j.fuel.2026.138306","DOIUrl":"10.1016/j.fuel.2026.138306","url":null,"abstract":"<div><div>The development of high-performance, long-lasting bifunctional electrocatalysts is crucial for overall water splitting to drive the advancement of sustainable energy technology. In this study, we developed a Ni<sub>2</sub>P/Fe<sub>2</sub>P heterostructure composite catalyst supported on a NiFe Prussian blue analog (PBA) framework, designated Ni<sub>2</sub>P/Fe<sub>2</sub>P@NiFe PBA/NF, through sequential hydrothermal and phosphidation syntheses. The robust three-dimensional network formed by the in situ growth of Ni<sub>2</sub>P/Fe<sub>2</sub>P@NiFe PBA/NF on nickel foam provides integrated conduction pathways. This composite structure may facilitate electron conduction among the NF, Ni<sub>2</sub>P/Fe<sub>2</sub>P, and NiFe PBA. The heterojunction between Ni<sub>2</sub>P and Fe<sub>2</sub>P effectively accelerated electron transport, thereby achieving stable and efficient catalytic performance. Consequently, electrochemical tests in 1 M KOH demonstrated outstanding bifunctional activity, with overpotentials as low as 239 ± 5 mV for the oxygen evolution reaction (OER) and 174 ± 12 mV for the hydrogen evolution reaction (HER) at a current density of 100 mA cm<sup>−2</sup>. The catalyst outperformed benchmark catalysts, such as RuO<sub>2</sub> and Pt/C, at high current densities and maintained significant stability after 100 h of continuous operation. Moreover, a two-electrode electrolyzer assembled with Ni<sub>2</sub>P/Fe<sub>2</sub>P@NiFe PBA/NF as both the anode and cathode exhibited excellent overall water-splitting performance, achieving a low cell voltage of 1.49 V at 10 mA cm<sup>−2</sup> along with remarkable stability exceeding 100 h.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"413 ","pages":"Article 138306"},"PeriodicalIF":7.5,"publicationDate":"2026-01-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145922617","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}
Pub Date : 2026-01-08DOI: 10.1016/j.fuel.2026.138272
Min Xu, Xu Liu, Pengwei Wu, Huayang Sun, Zongqing Wang, Qian Wang
Synthetic fuels (E-fuels) present notable advantages for high-load compression ignition (CI) engines, including improved performance and decreased reliance on fossil fuels. Blends of Fischer-Tropsch (F-T) Diesel and Polyoxymethylene dimethyl ether x (PODEx) are expected to integrate well with existing infrastructure while supporting efficient, low-emission combustion. The current study aims to provide comprehensive spray combustion data for E-fuel blends, laying the foundation for “’Fuel-Engine” co-optimization. Optical diagnostics of spray combustion were conducted under CI engine-relevant conditions for F-T Diesel and two blends—75 % F-T Diesel + 25 % PODEx by volume (F-T75/P25) and 50 % F-T Diesel + 50 % PODEx by volume (F-T50/P50). Results from various optical techniques demonstrate enhanced ignition and reduced soot formation in the blends compared to F-T Diesel, underscoring their promise for CI applications. Notably, the spray combustion flames of F-T75/P25 and F-T Diesel displayed similar CH2O and OH structures, driven by diffusion flame chemistry that is alkane reaction-dominated. The flame structure of F-T50/P50, however, depended on the trade-off interaction between CH2O and OH. At low temperatures (750 K), an enrichment of CH2O suppresses downstream high-temperature combustion. While for high temperature condition above 800 K, the OH structure is restored, leading to a substantial reduction in flame lift-off length. Additionally, in F-T50/P50, CH2O and OH preferentially form HCO and CO rather than polycyclic aromatic hydrocarbons. Upon crossing the OH interface, HCO and CO will create a high-temperature layer downstream, likely linked to CO2 formation.
Novelty and Significance.
This study presents the first comprehensive optical investigation into the spray combustion characteristics of F-T diesel blended PODEx under compression ignition engine-relevant conditions, revealing the coupling between alkane and ether combustion chemistries.
The novelty of this work lies in the discovery of a temperature-dependent “trade-off” mechanism between CH2O and OH in E-fuel blends. Furthermore, we identify a distinct soot-free high-temperature reaction layer dominated by CO/HCO oxidation in high-ratio blends, providing a new understanding of how oxygenated blends alter the structure of diffusion flames. This research bridges the gap between macroscopic engine performance studies and fundamental chemical kinetics.
{"title":"Characterization of Fischer-Tropsch Diesel and Polyoxymethylene dimethyl ether x blends spray combustion using multiple optical diagnostics","authors":"Min Xu, Xu Liu, Pengwei Wu, Huayang Sun, Zongqing Wang, Qian Wang","doi":"10.1016/j.fuel.2026.138272","DOIUrl":"10.1016/j.fuel.2026.138272","url":null,"abstract":"<div><div>Synthetic fuels (E-fuels) present notable advantages for high-load compression ignition (CI) engines, including improved performance and decreased reliance on fossil fuels. Blends of Fischer-Tropsch (F-T) Diesel and Polyoxymethylene dimethyl ether x (PODEx) are expected to integrate well with existing infrastructure while supporting efficient, low-emission combustion. The current study aims to provide comprehensive spray combustion data for E-fuel blends, laying the foundation for “’Fuel-Engine” co-optimization. Optical diagnostics of spray combustion were conducted under CI engine-relevant conditions for F-T Diesel and two blends—75 % F-T Diesel + 25 % PODEx by volume (F-T75/P25) and 50 % F-T Diesel + 50 % PODEx by volume (F-T50/P50). Results from various optical techniques demonstrate enhanced ignition and reduced soot formation in the blends compared to F-T Diesel, underscoring their promise for CI applications. Notably, the spray combustion flames of F-T75/P25 and F-T Diesel displayed similar CH<sub>2</sub>O and OH structures, driven by diffusion flame chemistry that is alkane reaction-dominated. The flame structure of F-T50/P50, however, depended on the trade-off interaction between CH2O and OH. At low temperatures (750 K), an enrichment of CH<sub>2</sub>O suppresses downstream high-temperature combustion. While for high temperature condition above 800 K, the OH structure is restored, leading to a substantial reduction in flame lift-off length. Additionally, in F-T50/P50, CH<sub>2</sub>O and OH preferentially form HCO and CO rather than polycyclic aromatic hydrocarbons. Upon crossing the OH interface, HCO and CO will create a high-temperature layer downstream, likely linked to CO<sub>2</sub> formation.</div><div>Novelty and Significance.</div><div>This study presents the first comprehensive optical investigation into the spray combustion characteristics of F-T diesel blended PODEx under compression ignition engine-relevant conditions, revealing the coupling between alkane and ether combustion chemistries.</div><div>The novelty of this work lies in the discovery of a temperature-dependent “trade-off” mechanism between CH<sub>2</sub>O and OH in E-fuel blends. Furthermore, we identify a distinct soot-free high-temperature reaction layer dominated by CO/HCO oxidation in high-ratio blends, providing a new understanding of how oxygenated blends alter the structure of diffusion flames. This research bridges the gap between macroscopic engine performance studies and fundamental chemical kinetics.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"413 ","pages":"Article 138272"},"PeriodicalIF":7.5,"publicationDate":"2026-01-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145922517","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}
Pub Date : 2026-01-08DOI: 10.1016/j.fuel.2026.138285
Liang Jiang , Junqing Meng , Jie Wang , Yingpei Lyu , Lijuan Wang , Feng Wang
Oxygen physisorption in coal is the initial and critical stage of coal spontaneous combustion. In this paper, the microscopic mechanism of oxygen physisorption in coal with different ranks was investigated using Grand Canonical Monte Carlo (GCMC), Molecular Dynamics (MD) and Density Functional Theory (DFT) methods. Firstly, four different ranks of coal molecular physisorption models were constructed, and the accuracy of the models was verified by gas isothermal adsorption experiments; Secondly, the oxygen physisorption behavior of coal molecules with different ranks were simulated using GCMC and MD methods; Finally, the electrostatic potential and physisorption parameters of different functional groups of coal molecules were calculated by DFT method. The findings indicate that the amount of oxygen physisorption in coal molecules decreases with increasing coal rank and ambient temperature; oxygen mainly accumulates around aliphatic groups (methyl and methylene groups) and hydroxyl groups; aliphatic groups and hydroxyl groups together form a close-range dense stacking physisorption network, which can form a stable physisorption configuration with oxygen molecules, and in the future, we can prioritize the design of targeted inhibitors to effectively inhibit proximal high-efficiency physisorption sites. This study provides a better understanding of the microscopic mechanism of physisorption of oxygen by coal and provides certain reference for the research and development of coal spontaneous combustion inhibitors.
{"title":"Molecular simulation study on the microscopic mechanisms of physisorption of oxygen on coal with different ranks","authors":"Liang Jiang , Junqing Meng , Jie Wang , Yingpei Lyu , Lijuan Wang , Feng Wang","doi":"10.1016/j.fuel.2026.138285","DOIUrl":"10.1016/j.fuel.2026.138285","url":null,"abstract":"<div><div>Oxygen physisorption in coal is the initial and critical stage of coal spontaneous combustion. In this paper, the microscopic mechanism of oxygen physisorption in coal with different ranks was investigated using Grand Canonical Monte Carlo (GCMC), Molecular Dynamics (MD) and Density Functional Theory (DFT) methods. Firstly, four different ranks of coal molecular physisorption models were constructed, and the accuracy of the models was verified by gas isothermal adsorption experiments; Secondly, the oxygen physisorption behavior of coal molecules with different ranks were simulated using GCMC and MD methods; Finally, the electrostatic potential and physisorption parameters of different functional groups of coal molecules were calculated by DFT method. The findings indicate that the amount of oxygen physisorption in coal molecules decreases with increasing coal rank and ambient temperature; oxygen mainly accumulates around aliphatic groups (methyl and methylene groups) and hydroxyl groups; aliphatic groups and hydroxyl groups together form a close-range dense stacking physisorption network, which can form a stable physisorption configuration with oxygen molecules, and in the future, we can prioritize the design of targeted inhibitors to effectively inhibit proximal high-efficiency physisorption sites. This study provides a better understanding of the microscopic mechanism of physisorption of oxygen by coal and provides certain reference for the research and development of coal spontaneous combustion inhibitors.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"413 ","pages":"Article 138285"},"PeriodicalIF":7.5,"publicationDate":"2026-01-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145922616","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}
Efficient and durable catalysts are central to the advancement of electrochemical water splitting and sustainable hydrogen production. Among emerging materials, metal–organic framework (MOF)-derived single-atom catalysts (SACs) and dual-atom catalysts (DACs) have shown remarkable promise due to their high atomic utilization, tunable coordination environments, and unique electronic structures. Various synthetic strategies including pyrolysis of MOFs, atomic layer deposition, adsorption–infiltration methods, and defect engineering enable precise control over atomic dispersion while preventing aggregation. SACs provide isolated active sites with well-defined electronic states, whereas DACs introduce synergistic effects between adjacent metal centers, facilitating cooperative redox processes that are particularly advantageous for multi-electron reactions such as the oxygen evolution reaction (OER). Optimized metal–support interactions within MOF-derived carbon matrices further enhance conductivity and catalytic durability, resulting in competitive performance for both the hydrogen evolution reaction (HER) and OER. Despite these advances, challenges remain in terms of stability under acidic and alkaline conditions, scalable synthesis, and limited mechanistic understanding of dynamic active sites. Emerging opportunities from density functional theory calculations, machine learning, and operando spectroscopic techniques hold significant potential for guiding the rational design of next-generation catalysts. This review provides an overview of recent progress and future directions for MOF-derived SACs and DACs in water splitting.
{"title":"Engineering atomic precision: MOF-derived single- and dual-atom catalysts for sustainable hydrogen production","authors":"Mathivanan Durai , Mani Durai , Elangovan Erusappan , Sivalingam Gopi , Prathap Somu","doi":"10.1016/j.fuel.2026.138305","DOIUrl":"10.1016/j.fuel.2026.138305","url":null,"abstract":"<div><div>Efficient and durable catalysts are central to the advancement of electrochemical water splitting and sustainable hydrogen production. Among emerging materials, metal–organic framework (MOF)-derived single-atom catalysts (SACs) and dual-atom catalysts (DACs) have shown remarkable promise due to their high atomic utilization, tunable coordination environments, and unique electronic structures. Various synthetic strategies including pyrolysis of MOFs, atomic layer deposition, adsorption–infiltration methods, and defect engineering enable precise control over atomic dispersion while preventing aggregation. SACs provide isolated active sites with well-defined electronic states, whereas DACs introduce synergistic effects between adjacent metal centers, facilitating cooperative redox processes that are particularly advantageous for multi-electron reactions such as the oxygen evolution reaction (OER). Optimized metal–support interactions within MOF-derived carbon matrices further enhance conductivity and catalytic durability, resulting in competitive performance for both the hydrogen evolution reaction (HER) and OER. Despite these advances, challenges remain in terms of stability under acidic and alkaline conditions, scalable synthesis, and limited mechanistic understanding of dynamic active sites. Emerging opportunities from density functional theory calculations, machine learning, and operando spectroscopic techniques hold significant potential for guiding the rational design of next-generation catalysts. This review provides an overview of recent progress and future directions for MOF-derived SACs and DACs in water splitting.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"413 ","pages":"Article 138305"},"PeriodicalIF":7.5,"publicationDate":"2026-01-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145922825","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}
Pub Date : 2026-01-07DOI: 10.1016/j.fuel.2026.138277
Asma Sadrmousavi-Dizaj , Alireza Sabri , Rehan Khan , Dongmei Xu , Jun Gao , Lianzheng Zhang , Yinglong Wang
Cresols are valuable chemical raw materials derived from coal tar, and their separation and utilization are of great significance. In this work, the extraction of m-cresol and p-cresol from low-temperature coal tar was investigated using high-efficiency and green ternary deep eutectic solvents {TDESs (choline chloride (ChCl): ethylene glycol (EG): acetic acid (AcA) = 1:2:1, ChCl: urea: glycerol (Gly) = 1:2:2)}. The extraction performance of the studied TDESs for extracting cresols was evaluated based on the initial content of cresols, extraction times, varying extraction temperatures, and the mass ratio of TDESs to simulated oil (n-hexane, n-heptane, and toluene = 2:1:2 mass ratio). The TDES1 (ChCl: EG: AcA = 1:2:1) achieved an extraction efficiency of 98.8 % for m-cresol under optimal conditions. The extraction efficiency of the TDES2 (ChCl: urea: Gly = 1:2:2) was over 98.1 %, which was under optimal cresol conditions: initial cresol concentration of 0.3 wt%; mass ratio of TDES to simulated oil (MTDES/MSimulated oil = 0.2); extraction temperature of 25 °C; and extraction time of 15 min. Additionally, quantum chemical calculations were used to analyze the interactions between cresols, TDESs, and simulated oils. The computational results are consistent with the experimental data, indicating that TDES1 (ChCl:EG: AcA = 1:2:1) exhibits a stronger affinity toward cresols due to favorable hydrogen bonding and electrostatic interactions between the solvent components and the solute molecules.
{"title":"Efficient extraction and molecular mechanism of cresols from coal tar using ternary deep eutectic solvents","authors":"Asma Sadrmousavi-Dizaj , Alireza Sabri , Rehan Khan , Dongmei Xu , Jun Gao , Lianzheng Zhang , Yinglong Wang","doi":"10.1016/j.fuel.2026.138277","DOIUrl":"10.1016/j.fuel.2026.138277","url":null,"abstract":"<div><div>Cresols are valuable chemical raw materials derived from coal tar, and their separation and utilization are of great significance. In this work, the extraction of <em>m</em>-cresol and <em>p</em>-cresol from low-temperature coal tar was investigated using high-efficiency and green ternary deep eutectic solvents {TDESs (choline chloride (ChCl): ethylene glycol (EG): acetic acid (AcA) = 1:2:1, ChCl: urea: glycerol (Gly) = 1:2:2)}. The extraction performance of the studied TDESs for extracting cresols was evaluated based on the initial content of cresols, extraction times, varying extraction temperatures, and the mass ratio of TDESs to simulated oil (<em>n</em>-hexane, <em>n</em>-heptane, and toluene = 2:1:2 mass ratio). The TDES1 (ChCl: EG: AcA = 1:2:1) achieved an extraction efficiency of 98.8 % for <em>m</em>-cresol under optimal conditions. The extraction efficiency of the TDES2 (ChCl: urea: Gly = 1:2:2) was over 98.1 %, which was under optimal cresol conditions: initial cresol concentration of 0.3 wt%; mass ratio of TDES to simulated oil (M<sub>TDES</sub>/M<sub>Simulated oil</sub> = 0.2); extraction temperature of 25 °C; and extraction time of 15 min. Additionally, quantum chemical calculations were used to analyze the interactions between cresols, TDESs, and simulated oils. The computational results are consistent with the experimental data, indicating that TDES1 (ChCl:EG: AcA = 1:2:1) exhibits a stronger affinity toward cresols due to favorable hydrogen bonding and electrostatic interactions between the solvent components and the solute molecules.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"413 ","pages":"Article 138277"},"PeriodicalIF":7.5,"publicationDate":"2026-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145922612","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}
Pub Date : 2026-01-07DOI: 10.1016/j.fuel.2026.138258
Yunzhuo Zhuang , Yan Su , Xingnian Qin , Xiaoping Li , Yulin Zhang , Bo Shen
Addressing the critical role of spray characteristics in mixture formation and combustion characteristics, this study investigates methanol-blended, ethanol-blended, and five pure alcohol fuels (methanol, ethanol, isopropanol, *n*-butanol, isobutanol). Spray dynamics were captured via high-speed photography and Schlieren imaging in a constant-volume chamber. Computational simulations isolated the effects of fuel properties (density, viscosity, surface tension) and ambient conditions (pressure, temperature) on spray morphology. A Random Forest (RF) model leveraging out-of-bag (OOB) error estimation quantified parameter importance and predicted spray characteristics (penetration, cone angle, area). After hyperparameter tuning, the optimized RF model achieved high-fidelity predictions (e.g., spray area: R2 = 0.98, RMSE = 118). Key findings reveal ambient pressure as the dominant factor influencing spray characteristics, followed by ambient temperature, while fuel properties exhibit operating-condition-dependent effects. This integrated experimental-computational-ML framework enables rapid spray parameter optimization and facilitates inverse design of alcohol-fuel nozzles and combustion chambers, advancing cleaner and more efficient combustion technologies.
{"title":"Parameter importance hierarchy in alcohol-fuel spray macroscopic characteristics: Dominance of ambient pressure and fuel property interactions","authors":"Yunzhuo Zhuang , Yan Su , Xingnian Qin , Xiaoping Li , Yulin Zhang , Bo Shen","doi":"10.1016/j.fuel.2026.138258","DOIUrl":"10.1016/j.fuel.2026.138258","url":null,"abstract":"<div><div>Addressing the critical role of spray characteristics in mixture formation and combustion characteristics, this study investigates methanol-blended, ethanol-blended, and five pure alcohol fuels (methanol, ethanol, isopropanol, *n*-butanol, isobutanol). Spray dynamics were captured via high-speed photography and Schlieren imaging in a constant-volume chamber. Computational simulations isolated the effects of fuel properties (density, viscosity, surface tension) and ambient conditions (pressure, temperature) on spray morphology. A Random Forest (RF) model leveraging out-of-bag (OOB) error estimation quantified parameter importance and predicted spray characteristics (penetration, cone angle, area). After hyperparameter tuning, the optimized RF model achieved high-fidelity predictions (e.g., spray area: R<sup>2</sup> = 0.98, RMSE = 118). Key findings reveal ambient pressure as the dominant factor influencing spray characteristics, followed by ambient temperature, while fuel properties exhibit operating-condition-dependent effects. This integrated experimental-computational-ML framework enables rapid spray parameter optimization and facilitates inverse design of alcohol-fuel nozzles and combustion chambers, advancing cleaner and more efficient combustion technologies.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"413 ","pages":"Article 138258"},"PeriodicalIF":7.5,"publicationDate":"2026-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145922646","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}
Pub Date : 2026-01-07DOI: 10.1016/j.fuel.2025.138168
ZhiHong Wang , YingJie Zhao , Yan Wu , Yi Lin , YuXuan Li , ZhiZhou Cai , Jie Hu , Zhenguo Li
Under the global carbon neutrality strategy, ammonia fuel has emerged as a research focus for low-carbon transformation of internal combustion engines due to its zero-carbon properties. However, its low flame propagation speed and high ignition energy limit direct application. This study systematically investigates the effects of air–fuel ratio (λ) on engine performance, combustion characteristics, and pollutant emissions through an ammonia-gasoline blending strategy. Experiments were conducted on a four-cylinder four-stroke spark-ignition engine integrated with a high-precision measurement/control system and a multi-modal emission analysis setup, with non-interfering systems removed to ensure operational precision. By exploring engine speeds of 1500–3500 rpm, torque ranges of 30–110 N·m, ammonia blending ratios (0–20 %), and air–fuel ratios (11.76–17.64), the multi-dimensional mechanisms of air–fuel ratio were revealed. Results indicate that increasing air–fuel ratio reduces torque and peak heat release rate while delaying combustion phasing. Thermal efficiency significantly decreases under lean conditions due to incomplete combustion. At 15 % ammonia blending, peak thermal efficiency reaches 29.6 % in rich combustion zones, while optimizing the air–fuel window (14.7 ≤ AFR ≤ 16.17) improves thermal efficiency and suppresses cyclic fluctuations (COVIMEP < 5 %). Emissions analysis shows CO and THC decrease significantly with higher air–fuel ratios, while NOx exhibits a “rise-then-fall” trend due to dynamic equilibrium between thermal NOx generation and ammonia reduction. This study innovatively reveals the coupling mechanism of air–fuel ratio on staged combustion dynamics and pollutant formation pathways, providing theoretical support for zero-carbon design and control of ammonia-gasoline engines.
{"title":"Effects of air-fuel ratio, ammonia blending ratio and operating parameters on performance, combustion and emission characteristics of an ammonia-gasoline spark-ignition engine","authors":"ZhiHong Wang , YingJie Zhao , Yan Wu , Yi Lin , YuXuan Li , ZhiZhou Cai , Jie Hu , Zhenguo Li","doi":"10.1016/j.fuel.2025.138168","DOIUrl":"10.1016/j.fuel.2025.138168","url":null,"abstract":"<div><div>Under the global carbon neutrality strategy, ammonia fuel has emerged as a research focus for low-carbon transformation of internal combustion engines due to its zero-carbon properties. However, its low flame propagation speed and high ignition energy limit direct application. This study systematically investigates the effects of air–fuel ratio (λ) on engine performance, combustion characteristics, and pollutant emissions through an ammonia-gasoline blending strategy. Experiments were conducted on a four-cylinder four-stroke spark-ignition engine integrated with a high-precision measurement/control system and a multi-modal emission analysis setup, with non-interfering systems removed to ensure operational precision. By exploring engine speeds of 1500–3500 rpm, torque ranges of 30–110 N·m, ammonia blending ratios (0–20 %), and air–fuel ratios (11.76–17.64), the multi-dimensional mechanisms of air–fuel ratio were revealed. Results indicate that increasing air–fuel ratio reduces torque and peak heat release rate while delaying combustion phasing. Thermal efficiency significantly decreases under lean conditions due to incomplete combustion. At 15 % ammonia blending, peak thermal efficiency reaches 29.6 % in rich combustion zones, while optimizing the air–fuel window (14.7 ≤ AFR ≤ 16.17) improves thermal efficiency and suppresses cyclic fluctuations (COVIMEP < 5 %). Emissions analysis shows CO and THC decrease significantly with higher air–fuel ratios, while NO<sub>x</sub> exhibits a “rise-then-fall” trend due to dynamic equilibrium between thermal NO<sub>x</sub> generation and ammonia reduction. This study innovatively reveals the coupling mechanism of air–fuel ratio on staged combustion dynamics and pollutant formation pathways, providing theoretical support for zero-carbon design and control of ammonia-gasoline engines.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"413 ","pages":"Article 138168"},"PeriodicalIF":7.5,"publicationDate":"2026-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145922611","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}
Pub Date : 2026-01-07DOI: 10.1016/j.fuel.2025.138226
Khaled Al-Raeeini , Ose Budiman , Ruud Weijermars
The Greensand Geological Carbon Storage (GCS) project aims to repurpose multiple depleted oil fields in the North Sea Basin for carbon sequestration, storing up to 8 megatonnes (Mt) of CO2 per year by 2030. It is anticipated that 0.45 mtpa will be stored in the Nini West oil field, offshore Denmark, between 2026 and 2040. This study provides an independent probabilistic appraisal of the storage capacity feasibility of Project Greensand, utilizing publicly available data and following the SPE Storage Resources Management System (SRMS) framework. Arps Decline Curve Analysis (DCA) demonstrated an excellent fit to the historical production rates, with a cumulative error of 0.41 %, confirming its effectiveness. History matching using the Gaussian Pressure Transient (GPT) equation, supported by Sequential Quadratic Programming (SQP) optimization and sensitivity analysis of reservoir parameters, resulted in a highly accurate fit with an error of just 0.0068 %. Having thus constrained reservoir parameters, the Estimated Ultimate Storage (EUS) capacity appears to surpass the 10-year storage target of 4.5, with a deterministic EUS of 8.38 (average 2,296 t/day). The EUS, using SRMS terminology, accounts for just ∼4.71 % of the Total Storage Resource (TSR), indicating vast additional potential for future storage. Subsequent probabilistic analysis reveals that the deterministic estimate closely aligns with the P50 estimate of 7.73 Mt, whereas the P90 estimate of 3.25 is slightly lower than the planned target of 4.5 Mt. Flow scaling ratio investigation shows that lateral flow will dominate during the early injection stages and in wellbore proximity, whereas buoyancy will become increasingly prevalent after three years of injection. Given that public funding supports Project Greensand, full transparency in the reporting of storage capacity and sharing of relevant data are advocated here.
{"title":"Probabilistic CO2 storage capacity appraisal of the Greensand Project in the depleted Nini oil field, offshore Denmark","authors":"Khaled Al-Raeeini , Ose Budiman , Ruud Weijermars","doi":"10.1016/j.fuel.2025.138226","DOIUrl":"10.1016/j.fuel.2025.138226","url":null,"abstract":"<div><div>The Greensand Geological Carbon Storage (GCS) project aims to repurpose multiple depleted oil fields in the North Sea Basin for carbon sequestration, storing up to 8 megatonnes (Mt) of CO<sub>2</sub> per year by 2030. It is anticipated that 0.45 mtpa will be stored in the Nini West oil field, offshore Denmark, between 2026 and 2040. This study provides an independent probabilistic appraisal of the storage capacity feasibility of Project Greensand, utilizing publicly available data and following the SPE Storage Resources Management System (SRMS) framework. Arps Decline Curve Analysis (DCA) demonstrated an excellent fit to the historical production rates, with a cumulative error of 0.41 %, confirming its effectiveness. History matching using the Gaussian Pressure Transient (GPT) equation, supported by Sequential Quadratic Programming (SQP) optimization and sensitivity analysis of reservoir parameters, resulted in a highly accurate fit with an error of just 0.0068 %. Having thus constrained reservoir parameters, the Estimated Ultimate Storage (EUS) capacity appears to surpass the 10-year storage target of 4.5, with a deterministic EUS of 8.38 (average 2,296 t/day). The EUS, using SRMS terminology, accounts for just ∼4.71 % of the Total Storage Resource (TSR), indicating vast additional potential for future storage. Subsequent probabilistic analysis reveals that the deterministic estimate closely aligns with the P50 estimate of 7.73 Mt, whereas the P90 estimate of 3.25 is slightly lower than the planned target of 4.5 Mt. Flow scaling ratio investigation shows that lateral flow will dominate during the early injection stages and in wellbore proximity, whereas buoyancy will become increasingly prevalent after three years of injection. Given that public funding supports Project Greensand, full transparency in the reporting of storage capacity and sharing of relevant data are advocated here.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"413 ","pages":"Article 138226"},"PeriodicalIF":7.5,"publicationDate":"2026-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145922638","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}