FuelPub Date : 2025-10-10DOI: 10.1016/j.fuel.2025.137095
Li-Bo Zhan , Chuan-Lu Yang , Xiaohu Li , Yuliang Liu , Wenkai Zhao , Feng Gao
{"title":"Structure-performance driven discovery of efficient Bi2S3 monolayer photocatalysts for solar water splitting","authors":"Li-Bo Zhan , Chuan-Lu Yang , Xiaohu Li , Yuliang Liu , Wenkai Zhao , Feng Gao","doi":"10.1016/j.fuel.2025.137095","DOIUrl":"10.1016/j.fuel.2025.137095","url":null,"abstract":"<div><div>Developing efficient and stable photocatalysts is critical for solar-driven hydrogen production. However, the structural diversity of metal sulfide systems poses challenges for rational material design. Here, we perform high-throughput first-principles screening of 1038 Bi<sub>2</sub>S<sub>3</sub> monolayer allotropes to identify promising candidates for overall water splitting. Sixteen structures are dynamically stable, and seven exhibit appropriate band edge positions and overpotentials. Notably, six candidates achieve solar-to-hydrogen efficiencies exceeding 10 %, with Bi<sub>2</sub>S<sub>3</sub>-IV reaching 20.77 %. Ab initio molecular dynamics simulations confirm their thermodynamic stability, while Gibbs free energy analyses reveal favorable hydrogen and oxygen evolution reaction pathways. A feasible structural transformation from Bi<sub>2</sub>S<sub>3</sub>-I to Bi<sub>2</sub>S<sub>3</sub>-IV is identified via nudged elastic band calculations. Additionally, nanosecond-scale carrier lifetimes and low exciton binding energies suggest excellent charge separation and transport. The outstanding performance originates from unique structural motifs that induce internal electric fields and enhance light absorption. This work provides a robust structure-guided design framework for discovering efficient two-dimensional photocatalysts for solar fuel generation.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"406 ","pages":"Article 137095"},"PeriodicalIF":7.5,"publicationDate":"2025-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145263366","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}
FuelPub Date : 2025-10-10DOI: 10.1016/j.fuel.2025.137103
Natália Ribeiro Galina , Ivonete Ávila , Pedro Teixeira Lacava
{"title":"Thermogravimetric investigation of thermal oxidation, kinetics, and synergistic effects on JET A-1 and its blend with a renewable fuel compound","authors":"Natália Ribeiro Galina , Ivonete Ávila , Pedro Teixeira Lacava","doi":"10.1016/j.fuel.2025.137103","DOIUrl":"10.1016/j.fuel.2025.137103","url":null,"abstract":"<div><div>This study explores the thermal behavior and volatilization kinetics of JET A-1 aviation kerosene and Farnesane, a sustainable aviation fuel compound, and their blend through thermogravimetric analysis in an oxidative atmosphere. For such, experiments were conducted under a synthetic air atmosphere at three different heating rates (10, 15, and 20 ℃ min<sup>−1</sup>), and results showed that Farnesane exhibits high thermal stability up to approximately 80 °C, followed by rapid decomposition, whereas JET A-1 starts decomposing at 35 °C and volatilizes gradually until reaching 109 °C. The minimum energy required for the volatilization process of Farnesane to start taking place is about four times greater than that for JET A-1, i.e. 53.72 KJ mol<sup>−1</sup> and 12.67 KJ mol<sup>−1</sup>, respectively. Activation energy of 8.88 KJ mol<sup>−1</sup> was found for the Farnesane-JET A-1 blend, which is a lower than that for pure kerosene, thus revealing a beneficial and synergistic effect between them, which should ease the initial stages of fuel vaporization, since it is of paramount relevance for efficient combustion.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"406 ","pages":"Article 137103"},"PeriodicalIF":7.5,"publicationDate":"2025-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145263370","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}
FuelPub Date : 2025-10-10DOI: 10.1016/j.fuel.2025.137071
Yanyuan Bai , Li Zou , Jian Jiao , Yutong Gao , Cong Wang , Yanjun Dai , Yungang Wang
{"title":"High-dispersion CeO2-promoted Ca-Ni composites for coupled CO2 capture and methane dry reforming: Improved cycle stability and reforming efficiency","authors":"Yanyuan Bai , Li Zou , Jian Jiao , Yutong Gao , Cong Wang , Yanjun Dai , Yungang Wang","doi":"10.1016/j.fuel.2025.137071","DOIUrl":"10.1016/j.fuel.2025.137071","url":null,"abstract":"<div><div>Ni–Ca-based dual-functional materials have been widely employed in calcium looping–assisted dry reforming of methane (CaL–DRM) to enable efficient CO<sub>2</sub> capture and in situ conversion. However, their performance and operational lifetime are often severely limited by carbon deposition and Ni particle sintering during cyclic CaL–DRM processes. In this study, a Ni–Ca<sub>10</sub>Ce dual-functional material with highly dispersed CeO<sub>2</sub> was successfully synthesized via a citrate complexation method. The structural and catalytic properties of the material were systematically investigated. Characterization results revealed that the incorporation of highly dispersed CeO<sub>2</sub> significantly optimized the pore structure and, through interfacial synergy with Ni, greatly enhanced oxygen mobility. CaL–DRM cycle experiments demonstrated that at 650 °C, Ni–Ca<sub>10</sub>Ce exhibited excellent synergistic catalytic performance, achieving a hydrogen production rate of 0.827 mmol/g·min with good cyclic stability. Optimization of reaction conditions revealed that the material achieved its best catalytic performance at a CH<sub>4</sub> flow rate of 50 mL/min, with hydrogen yield increasing to 1.0 mmol/g·min. Long-term stability tests showed that after 10 CaL–DRM cycles, the CO<sub>2</sub> and CH<sub>4</sub> conversion rates decreased by only 4.6 % and 7.6 %, respectively—markedly superior to CeO<sub>2</sub>-free Ni–Ca materials. SEM analysis further confirmed that the highly dispersed CeO<sub>2</sub> on the surface effectively suppressed Ni particle sintering and carbon accumulation, serving as a key factor in ensuring the catalyst’s long-term operational stability. This study provides a novel strategy for material development and performance enhancement in the CaL–DRM system.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"406 ","pages":"Article 137071"},"PeriodicalIF":7.5,"publicationDate":"2025-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145263372","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}
FuelPub Date : 2025-10-10DOI: 10.1016/j.fuel.2025.137002
Boyan Xu , Rob Bastiaans , Jeroen van Oijen
{"title":"Non-monotonic extinction behavior in cracked ammonia premixed counterflow flames","authors":"Boyan Xu , Rob Bastiaans , Jeroen van Oijen","doi":"10.1016/j.fuel.2025.137002","DOIUrl":"10.1016/j.fuel.2025.137002","url":null,"abstract":"<div><div>Blow-off behavior has been observed to vary in premixed bluff-body stabilized flames using different ammonia/hydrogen/nitrogen blends. These variations underscore their different responses to the strain rate and highlight the role of rapid <span><math><msub><mrow><mi>H</mi></mrow><mn>2</mn></msub></math></span> consumption. The dimensionless extinction strain rate initially increases with the cracking ratio but decreases at higher cracking ratios. This non-monotonic behavior of the resilience to strain-induced blow-off is investigated in this study. This phenomenon may be attributed to the Lewis number effect, where the effective Lewis number of the unburnt mixture is not equal to 1, as well as to the preferential diffusion effect, which arises from differing Lewis number values for individual species. In the present study, the extinction strain rates for premixed counterflow ammonia/hydrogen/nitrogen/air flames, under varying ammonia cracking ratios, were calculated using one-dimensional simulations. The findings reveal that the dimensionless extinction strain rate reaches a peak at an intermediate ammonia cracking ratio. By artificially altering species’ Lewis numbers, the contributions of the Lewis number effect and the preferential diffusion effect were disentangled. Simulations using these modified transport models indicate that preferential diffusion primarily drives the peak in the dimensionless extinction strain rate. Although preferential diffusion reduces the laminar burning velocity, it significantly shifts <span><math><msub><mrow><mi>H</mi></mrow><mn>2</mn></msub></math></span> consumption upstream to the unburnt side in flames with intermediate cracking ratios, while having less impact at very high or very low cracking ratios. This upstream shift of <span><math><msub><mrow><mi>H</mi></mrow><mn>2</mn></msub></math></span> consumption causes the flame to move upstream so that the incomplete reaction occurs at higher strain rates.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"406 ","pages":"Article 137002"},"PeriodicalIF":7.5,"publicationDate":"2025-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145263373","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}
FuelPub Date : 2025-10-09DOI: 10.1016/j.fuel.2025.137036
A. Montanaro , D. Piazzullo , D. Tortorici , A. Ingenito , L. Allocca
{"title":"Green rocket propulsion: overview of nitrous oxide applications with emphasis on hybrid systems","authors":"A. Montanaro , D. Piazzullo , D. Tortorici , A. Ingenito , L. Allocca","doi":"10.1016/j.fuel.2025.137036","DOIUrl":"10.1016/j.fuel.2025.137036","url":null,"abstract":"<div><div>The growing demands for environmentally sustainable and cost-effective space propulsion have reinvigorated research into Hybrid Rocket Engines (HREs), particularly those utilizing nitrous oxide (N<sub>2</sub>O) as an oxidizer. This paper provides a comprehensive review of recent N<sub>2</sub>O applications in rocket propulsion systems, with a primary focus on hybrid applications. The paper presents a technical overview of N<sub>2</sub>O’s physical and chemical properties, including its decomposition kinetics and safety considerations, comparing it with other green oxidizers such as hydrogen peroxide. The role of N<sub>2</sub>O in monopropellant, bipropellant, and hybrid propulsion architectures is also discussed. Special attention is paid to the challenges associated with hybrid propulsion, including low fuel regression rates and combustion efficiency, and the injector technologies developed to mitigate them. Injector designs such as showerhead, vortex, pressure-swirl, and impinging configurations are reviewed in the context of their influence on atomization and fuel-oxidizer mixing. Experimental findings, historical applications and recent technological advances are surveyed to provide a well-rounded assessment of N<sub>2</sub>O’s viability.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"406 ","pages":"Article 137036"},"PeriodicalIF":7.5,"publicationDate":"2025-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145263290","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}
FuelPub Date : 2025-10-09DOI: 10.1016/j.fuel.2025.136943
Loc T. Nguyen , Tam V.-T. Mai , Lam K. Huynh
{"title":"Ab initio kinetics of OH-initiated oxidation of pyridine: new insights into nitrogen-included aromatic rings","authors":"Loc T. Nguyen , Tam V.-T. Mai , Lam K. Huynh","doi":"10.1016/j.fuel.2025.136943","DOIUrl":"10.1016/j.fuel.2025.136943","url":null,"abstract":"<div><div>Pyridine, a common component of coal and a well-established model for studying the mechanisms and kinetics of nitrogen compounds, has been extensively investigated for four decades. The reaction of pyridine with OH is also a focal point of research due to the importance of OH in both atmospheric and combustion conditions. However, previous studies on the reaction of pyridine with OH have yet to be consistent in elucidating the mechanism and have provided insufficient kinetic models to thoroughly predict the possible transformation of pyridine and to unravel the effect of nitrogen on the reactivity of the aromatic ring under different conditions. By constructing a more comprehensive kinetic mechanism model for the title reaction, we have determined that the formation of <em>ortho</em>-C<sub>5</sub>H<sub>4</sub>N (<strong>P1</strong>) + H<sub>2</sub>O is dominant and pressure-independent at both low and high temperatures. This finding is validated through a comparison of barrier heights, bond dissociation energy, and kinetic analysis. We also demonstrate that the introduction of nitrogen into the aromatic ring (pyridine) results in a pressure-independent trend, with the lowest reactivity observed at low temperatures and the highest reactivity at high temperatures when compared to a pure aromatic ring (benzene) and the system having <em>N</em> adjacent to the aromatic ring (aniline). Furthermore, it is found that H-abstraction consistently dominates in nitrogen-containing aromatics (pyridine, diazine isomers, and 1,3,5-triazine), resulting in lower reactivity compared to pure benzene ring at low temperatures and higher reactivity at high temperatures (except for pyrazine), and exhibiting no pressure dependence. Such insights are considered valuable for understanding the role of nitrogen compounds in energetic materials and controlling the formation of toxic byproducts such as HCN or NO during combustion.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"406 ","pages":"Article 136943"},"PeriodicalIF":7.5,"publicationDate":"2025-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145262994","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}
FuelPub Date : 2025-10-09DOI: 10.1016/j.fuel.2025.137084
Luyu Liu , Xiang Ding , Jun Xiang , Haotian Qin , Siyuan Tang , Linlin Xu , Jianling Dong , Yin Yin , Nan Jiang , Xinchun Yang , Fuzhan Song
{"title":"Iron-induced charge density redistribution of medium entropy alloys for ampere-level seawater electrolysis","authors":"Luyu Liu , Xiang Ding , Jun Xiang , Haotian Qin , Siyuan Tang , Linlin Xu , Jianling Dong , Yin Yin , Nan Jiang , Xinchun Yang , Fuzhan Song","doi":"10.1016/j.fuel.2025.137084","DOIUrl":"10.1016/j.fuel.2025.137084","url":null,"abstract":"<div><div>Electrocatalytic seawater splitting into green hydrogen provides a promising strategy for clean and sustainable energy conversion. Designing cost-effective electrocatalyst with high activity and robust stability is pivotal for achieving industrial-scale green hydrogen generation by alkaline seawater electrolysis. Herein, a cost-effective and high-performance FeCoNi medium-entropy alloys electrocatalyst was obtained via a feasible electrodeposition strategy. Due to the synergistic interaction of multi-component, the obtained FeCoNi electrocatalysts exhibit an outstanding oxygen evolution reaction (OER) performance, requiring overpotential input of as low as 315, 353 and 402 mV to produce industrial-level current density of as high as 500, 1000 and 1500 mA cm<sup>−2</sup>, respectively, along with Tafel slope of 32 mV/dec in 1.0 M KOH electrolyte. In addition, the as-synthesized FeCoNi electrocatalysts represent an excellent performance toward electrocatalyzing seawater oxidation. In alkaline natural seawater electrolyte, FeCoNi could even produce an industrial current density of 1000 mA cm<sup>−2</sup> at overpotential input of 390 mV, representing high activity and corrosion-resistant in chloride environment of seawater. Remarkably, the rationally designed anode can stably operate for over 2000 h at an industrial-relevant current density of 500 mA cm<sup>−2</sup> in an alkaline electrolyze. In-situ Raman spectroscopy reveal Fe species could reconfigure electronic distribution, resulting in high-valent M (M = Co or Ni active sites) active sites for water oxidation in alkaline electrolyte. Moreover, Fe, as electron acceptor, could efficiently accelerate the charge transfer kinetics and build the high-efficient spatial charge separation for optimized valence band maximum and work function. Such a novel charge density reconfiguration not only facilitates the tensile lengthening of O–H bond, but also repulses undesirable anion adsorption, achieving a high-performance and robust water oxidation in alkaline electrolyte.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"406 ","pages":"Article 137084"},"PeriodicalIF":7.5,"publicationDate":"2025-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145263100","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}
FuelPub Date : 2025-10-09DOI: 10.1016/j.fuel.2025.137051
Zhaohan Sheng , Wenlong Song , Qiqi Du , Kangzhou Wang , Caihu Li , Xinhua Gao , Tian-Sheng Zhao , Qingxiang Ma , Jianli Zhang
{"title":"Oxygen vacancy regulation in CO2 methanation Catalysis: Mechanistic insights and research advances","authors":"Zhaohan Sheng , Wenlong Song , Qiqi Du , Kangzhou Wang , Caihu Li , Xinhua Gao , Tian-Sheng Zhao , Qingxiang Ma , Jianli Zhang","doi":"10.1016/j.fuel.2025.137051","DOIUrl":"10.1016/j.fuel.2025.137051","url":null,"abstract":"<div><div>CO<sub>2</sub> methanation represents a key technology for achieving carbon neutrality, which converts CO<sub>2</sub> into CH<sub>4</sub> to reduce greenhouse gas emissions and enable cyclic utilization of carbon resources. In thermocatalytic CO<sub>2</sub> methanation, the structural characteristics of O<sub>Vs</sub> significantly affect the reaction pathway and catalyst performance. However, the structure-activity relationships of O<sub>Vs</sub> in catalysts have not been systematically summarized, restricting the rational design of high-performance catalysts. This review focuses on O<sub>Vs</sub> on the surface of CO<sub>2</sub> methanation catalysts, analyzes the mechanism by which O<sub>Vs</sub> promote CO<sub>2</sub> adsorption, activation and intermediate transformation, summarizes the influence of O<sub>V</sub> regulation strategies (including support type and morphology selection, promoters addition, and preparation method optimization, etc.) on catalytic performance, points out current research limitations, and prospects the potential breakthroughs of O<sub>V</sub> regulation in the development of efficient catalysts, so as to provide theoretical guidance for the cyclic utilization of carbon resources.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"406 ","pages":"Article 137051"},"PeriodicalIF":7.5,"publicationDate":"2025-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145263274","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}
FuelPub Date : 2025-10-09DOI: 10.1016/j.fuel.2025.136989
Qi Jing , Wanyun Chen , Zhiyuan Yang , Dan Wang , Zhou Wang , Lei Cheng , Yuntao Li
{"title":"Study on the ignition and hydrogen evolution characteristics of wet magnesium powder under strong ignition conditions","authors":"Qi Jing , Wanyun Chen , Zhiyuan Yang , Dan Wang , Zhou Wang , Lei Cheng , Yuntao Li","doi":"10.1016/j.fuel.2025.136989","DOIUrl":"10.1016/j.fuel.2025.136989","url":null,"abstract":"<div><div>Magnesium powder has extensive industrial applications, but its production and material processing release combustible dust clouds. Under humid conditions, these particles readily react with water vapor through hydrolysis, generating hydrogen gas that creates significant explosion hazards when encountering ignition sources. This study introduces a bidirectional dust injection system for 20L spherical explosions, enabling controlled moisture regulation (0–5 % water content) during dispersion to mitigate particle agglomeration artifacts inherent in conventional single-nozzle configurations. The system quantitatively characterizes explosion dynamics of magnesium powder (20–105 μm) under precisely maintained moisture conditions through simultaneous pressure-imaging diagnostics. The experimental results reveal a dual-effect mechanism of moisture content on explosion behavior. At lower moisture levels (below 3 %), humid magnesium powder demonstrates enhanced explosion severity due to hydrogen generation through the magnesium-water reaction. However, when moisture content surpasses the critical threshold (≈3%), the combined cooling effect and inerting action of water suppress explosion intensity. Particle size analysis demonstrates an inverse correlation between explosion severity and particle dimensions. The minimum explosive concentration increases with particle size (1000 g/m<sup>3</sup> for 20.7 μm, 1200 g/m<sup>3</sup> for 41.8 μm, and 1400 g/m<sup>3</sup> for 104.1 μm), while finer particles exhibit greater explosion intensity. Microstructural examination of explosion residues reveals a marked increase in cubic crystalline magnesium oxide particles under high humidity conditions, confirming the critical role of hydrogen generation and oxide decomposition in explosion mechanisms. This mechanistic investigation delineates the humidity-dependent duality in magnesium dust explosions: moisture can enhance explosion intensity through hydrogen generation, while under high moisture content conditions, it suppresses explosions via endothermic and inerting effects. The findings provide crucial insights for optimizing safety protocols in magnesium-related industrial processes, particularly emphasizing the necessity for strict humidity control during storage and handling. The identified dual-effect mechanism of moisture content offers theoretical support for developing explosion prevention strategies in high-risk environments where magnesium powder is exposed to both elevated temperatures and humidity conditions.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"406 ","pages":"Article 136989"},"PeriodicalIF":7.5,"publicationDate":"2025-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145263099","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}
FuelPub Date : 2025-10-09DOI: 10.1016/j.fuel.2025.137052
Uğur Isik , Ergün Gultekin , Duygu Elma Karakas , Mustafa Kaya
{"title":"Synthesis and characterization of triazole-based schiff bases as novel highly efficient organocatalysts for rapid H2 generation via NaBH4 methanolysis","authors":"Uğur Isik , Ergün Gultekin , Duygu Elma Karakas , Mustafa Kaya","doi":"10.1016/j.fuel.2025.137052","DOIUrl":"10.1016/j.fuel.2025.137052","url":null,"abstract":"<div><div>The triazole skeleton is a fundamental building block in heterocyclic chemistry and has been widely investigated for its applications in various fields such as materials science, medicinal chemistry and organic synthesis. Despite this broad utility, the use of this building group as an organocatalyst for hydrogen production is a largely neglected and under-researched topic in literature. While Schiff base–metal complexes (M = Cu, Zn, Ni, etc.) have previously been employed in sodium borohydride (NaBH<sub>4</sub>) hydrolysis reactions, it is particularly noteworthy that, for the first time, only triazole-based organocatalysts have been utilized as catalysts for hydrogen generation via the NaBH<sub>4</sub> methanolysis. In this work, we synthesized, characterized, and optimized triazole-based organocatalysts (MF-MB-PF) and focused on as an efficient catalyst for hydrogen evolution via the alcoholysis of NaBH<sub>4</sub>. The hydrogen production performance of the MF catalyst was systematically evaluated on the basis of parameters such as catalyst type and amount used, NaBH<sub>4</sub> concentration, different solvent systems, various methanol–water ratios, temperature conditions and catalyst reusability. The MF-catalyzed NaBH<sub>4</sub> methanolysis reaction was completed in just 0.8 min. Moreover, the hydrogen generation rate (HGR) for the MF-catalyzed reaction was calculated to be 20,540 mL min<sup>−1</sup>g<sub>cat</sub><sup>−1</sup> at 30 ℃, which is comparable to, or better than, that of most metal-free catalysts used for similar purposes. In addition, we determined the activation energy for the MF-catalyzed reaction to be 16.98 kJ/mol. The MF catalyst exhibited remarkable reusability with no significant loss in the first three cycles in the catalytic activity used for the five-cycle reaction. Additionally, the possible mechanism of the MF catalyst in the NaBH<sub>4</sub> methanolysis reaction is discussed. Overall, this study introduces MF as a novel metal-free catalyst for hydrogen generation and highlights its potential as an efficient material.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"406 ","pages":"Article 137052"},"PeriodicalIF":7.5,"publicationDate":"2025-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145262997","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}