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Experimental study of spray explosion characteristics and flame propagation in methanol blended water/ethanol 甲醇混合水/乙醇喷雾爆炸特性及火焰传播实验研究
IF 6.7 1区 工程技术
Fuel Pub Date : 2025-04-23 DOI: 10.1016/j.fuel.2025.135458
Xuhai Pan , Feng Xie , Long Ding , He Wang , Shucheng Guo , Zhenyu Wang
{"title":"Experimental study of spray explosion characteristics and flame propagation in methanol blended water/ethanol","authors":"Xuhai Pan ,&nbsp;Feng Xie ,&nbsp;Long Ding ,&nbsp;He Wang ,&nbsp;Shucheng Guo ,&nbsp;Zhenyu Wang","doi":"10.1016/j.fuel.2025.135458","DOIUrl":"10.1016/j.fuel.2025.135458","url":null,"abstract":"<div><div>Methanol, widely used as a fuel and chemical raw material, has a strong affinity for water. Meanwhile, by-products such as ethanol are thermodynamically more stable than methanol, making their formation more favorable. If crude methanol leaks during storage and transportation, it can result in severe spray explosion accidents. Currently, the spray explosion characteristics and flame behavior of methanol containing impurities remain inadequately investigated. Therefore, using a spray explosion experimental system, this study examines the explosion characteristics and flame propagation of methanol under different ignition delay times (<em>IDT</em>) and ambient temperatures (<em>T<sub>a</sub></em>) with varying water/ethanol mass fractions. The explosion characteristics of blended methanol are assessed based on the maximum explosion pressure (<em>p<sub>max</sub></em>), the explosion pressure rise rate (<em>dp/dt</em>), and the maximum explosion pressure arrival time (<em>t<sub>p</sub></em>). The results indicate that due to the expansion caused by water evaporation during combustion, a small amount of water can enhance methanol explosions. However, when the water content exceeds 4 %, the suppression effect becomes evident, significantly reducing both <em>p</em> and <em>dp/dt</em>. <em>IDT</em> has a substantial impact on turbulence intensity within the system. At low <em>IDT</em>, strong turbulence leads to a lower <em>p<sub>max</sub></em>, which subsequently rises. When the <em>IDT</em> exceeds 260 ms, droplet aggregation and sedimentation may occur, leading to a reduction in <em>p<sub>max</sub></em>. The <em>t<sub>p</sub></em> shows a linear relationship with <em>IDT</em>. <em>T<sub>a</sub></em> promotes the evaporation of gaseous methanol, resulting in increased <em>p<sub>max</sub></em> and <em>dp/dt</em>, both of which show a positive correlation with <em>T<sub>a</sub></em>. Compared with gaseous combustion flames, spray explosion flames exhibit significant instability. Water can effectively inhibit the flame propagation speed of spray explosions. At low <em>IDT</em>, turbulence enhances flame propagation and development, resulting in a greater peak flame propagation speed. An increase in <em>T<sub>a</sub></em> enhances molecular thermal motion, leading to a substantial increase in the average flame propagation speed.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"397 ","pages":"Article 135458"},"PeriodicalIF":6.7,"publicationDate":"2025-04-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143864983","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}
引用次数: 0
Experimental study on reducing the base sediment and water in crude oil separation 原油分离中降低基沉和水的实验研究
IF 6.7 1区 工程技术
Fuel Pub Date : 2025-04-23 DOI: 10.1016/j.fuel.2025.135478
Nageswara Rao Lakkimsetty , BabuRao Gaddala , Dadapeer Doddamani , Anil Kumar Thandlam , Clement Varaprasad Karu , Rakesh Namdeti , Sultan Al Habsi
{"title":"Experimental study on reducing the base sediment and water in crude oil separation","authors":"Nageswara Rao Lakkimsetty ,&nbsp;BabuRao Gaddala ,&nbsp;Dadapeer Doddamani ,&nbsp;Anil Kumar Thandlam ,&nbsp;Clement Varaprasad Karu ,&nbsp;Rakesh Namdeti ,&nbsp;Sultan Al Habsi","doi":"10.1016/j.fuel.2025.135478","DOIUrl":"10.1016/j.fuel.2025.135478","url":null,"abstract":"<div><div>Crude oil demulsification is an ongoing industrial challenge due to the persistent stability of water-in-oil emulsions and limited performance of conventional demulsifiers. This study introduces Formulation A, a novel demulsifier blend uniquely integrating both water- and oil-soluble components, optimized through a rigorous computational-experimental approach using Qualitec 4 software and validated experimentally under controlled laboratory conditions. Unlike previous methods that relied on trial-and-error or single-component formulations, this systematic optimization represents the study’s primary innovation, ensuring reproducible and significantly enhanced demulsification efficiency. Using a bottle-test methodology, Formulation A comprising triethanolamine, fatty alcohol ethoxylate, Basorol PDB 9935, Basorol E2032, aromatic solvent, and TOMAC achieved a remarkable 93 % water separation efficiency, substantially surpassing conventional commercial demulsifiers (63–71 %). The study rigorously identified optimal conditions (10 ppm concentration, pH 5.5, 70 °C) through an integrated computational (Qualitec 4 software) and experimental validation approach. Although conducted under controlled laboratory conditions focusing on water-in-oil emulsions, the significant improvement in separation efficiency demonstrates clear industrial applicability. Future research should extend these findings to evaluate environmental impacts, scalability, and economic feasibility under real-world field conditions.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"397 ","pages":"Article 135478"},"PeriodicalIF":6.7,"publicationDate":"2025-04-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143864981","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}
引用次数: 0
Carbothermal magnesium slag-derived self-stabilizing CaO-based sorbent for CO2 capture and its novel sintering-resistance mechanism 碳热镁渣自稳定型cao基CO2捕集剂及其新型抗烧结机理
IF 6.7 1区 工程技术
Fuel Pub Date : 2025-04-23 DOI: 10.1016/j.fuel.2025.135461
Xiao Luo, Peng Zhao, Xuemin Xu
{"title":"Carbothermal magnesium slag-derived self-stabilizing CaO-based sorbent for CO2 capture and its novel sintering-resistance mechanism","authors":"Xiao Luo,&nbsp;Peng Zhao,&nbsp;Xuemin Xu","doi":"10.1016/j.fuel.2025.135461","DOIUrl":"10.1016/j.fuel.2025.135461","url":null,"abstract":"<div><div>CaO-based looping (CaL) process has attracted substantial attention as another available CO<sub>2</sub> capture alternative. However, CaO-based sorbents are afflicted by severe capacity degradation over repeated carbonation/regeneration cycles. Currently, various modification approaches have been used to improve the anti-sintering property. However, these strategies are frequently associated with complex synthetic processing and expensive chemical agents, offsetting the cost gains of natural CaO resources. Herein, we developed a simple and cost-effective method to prepare self-stabilizing CaO-based sorbents via directly upcycling the CTMS only through hydration and calcination proceedings, without any additional chemical agents. Under mild conditions, CTMS-H-C exhibits an initial CO<sub>2</sub> uptake of 0.37 g<sub>CO2</sub> g<sub>specimen</sub><sup>−1</sup>. After 10 carbonation/regeneration cycles, its capacity decline rate is 29.73 %, which is much lower than that of calcined limestone (75.13 %) and commercial CaO (67.87 %), highlighting the superior cyclic stability of CTMS-H-C. Moreover, the sorption kinetic analysis reveals that the degeneration of the sorption rate is correlated with the structural deterioration caused by thermal sintering of the sorbent after multiple cycles, especially at the kinetically-controlled state. By density functional theory calculations and TG/DTG characterizations, we provide a new perspective of the enhancement mechanism of MgO on cyclic CO<sub>2</sub> capture capability of CaO-based sorbents. The findings suggest that the incorporation of MgO can weaken the binding interaction of CO<sub>2</sub> with CaO, which is conducive to accelerating the desorption of CO<sub>2</sub>, thereby avoiding sintering triggered by Ostwald ripening. Overall, the work not only provides a cost-effective route to CaO-based sorbent synthesis, but also offers a sustainable waste management method for magnesium smelting via vacuum carbothermal reduction by transforming CTMS to CaO-based sorbent.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"397 ","pages":"Article 135461"},"PeriodicalIF":6.7,"publicationDate":"2025-04-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143864988","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}
引用次数: 0
A parametric study of high-pressure direct injections of hydrogen in an argon–oxygen environment by using large-eddy simulation and tabulated chemistry 用大涡模拟和表格化学方法对氩氧环境高压直接注氢的参数化研究
IF 6.7 1区 工程技术
Fuel Pub Date : 2025-04-23 DOI: 10.1016/j.fuel.2025.135440
A. Ballatore, L.M.T. Somers, J.A. van Oijen
{"title":"A parametric study of high-pressure direct injections of hydrogen in an argon–oxygen environment by using large-eddy simulation and tabulated chemistry","authors":"A. Ballatore,&nbsp;L.M.T. Somers,&nbsp;J.A. van Oijen","doi":"10.1016/j.fuel.2025.135440","DOIUrl":"10.1016/j.fuel.2025.135440","url":null,"abstract":"<div><div>Within the context of a global de-carbonization, hydrogen plays a significant role in the transition to low-carbon activities. In particular, the Argon Power Cycle (APC) is an engine concept that circulates argon in a closed-loop configuration, burning only hydrogen and oxygen and thus rendering a zero-emissions system. The work at hand aims to provide a first step towards accurate and affordable modelling of such an engine in the high-pressure direct-injection (HPDI-H<sub>2</sub>) configuration. Using the large-eddy simulation (LES) technique, coupled with a novel tabulated chemistry approach (HR-FGM), several injections of hydrogen at high pressure in an argon–oxygen atmosphere are simulated. More in detail, parametric studies on relevant engine parameters (injection pressure, nozzle diameter, ambient pressure, ambient temperature and ambient oxygen level) are carried out and analysed in terms of ignition delay, flame dynamics and heat release rate. The corresponding results represent valuable insights into the APC combustion process and its modelling. In particular, it is found that: (a) the ignition delay is strongly sensitive to the ambient temperature, but not to the other investigated parameters, (b) the total heat release increases with the injection pressure and the nozzle diameter (and, to a lesser extent, with the ambient oxygen concentration), but the instantaneous fraction of fuel that is converted into heat decreases with increasing nozzle diameter and decreasing injection pressure, (c) OH concentration might not be a good indicator of the mass burning rate in auto-igniting hydrogen flames.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"397 ","pages":"Article 135440"},"PeriodicalIF":6.7,"publicationDate":"2025-04-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143864982","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}
引用次数: 0
Hydrophobic surface modification of Zr-based metal–organic frameworks with silane for oxidative desulfurization 用硅烷对 Zr 基金属有机框架进行疏水表面改性以实现氧化脱硫
IF 6.7 1区 工程技术
Fuel Pub Date : 2025-04-23 DOI: 10.1016/j.fuel.2025.135333
Gexian Li, Linyu You, Jilong Cheng, Zekai Liu, Jinbiao Wu, Linfeng Zhang, Huadong Wu, Jia Guo
{"title":"Hydrophobic surface modification of Zr-based metal–organic frameworks with silane for oxidative desulfurization","authors":"Gexian Li,&nbsp;Linyu You,&nbsp;Jilong Cheng,&nbsp;Zekai Liu,&nbsp;Jinbiao Wu,&nbsp;Linfeng Zhang,&nbsp;Huadong Wu,&nbsp;Jia Guo","doi":"10.1016/j.fuel.2025.135333","DOIUrl":"10.1016/j.fuel.2025.135333","url":null,"abstract":"<div><div>Oxidative desulfurization (ODS) is an effective technology to eliminate sulfur compounds from fuels. Zr-based MOFs are frequently employed as ODS catalyst support. In this paper, a Zr-based MOF (NNU-28) catalyst was synthesized by a hydrothermal method, and three hydrophobic catalysts (OTES-NNU-28, DTS-NNU-28, HDTMS-NNU-28) were synthesized by surface modification with organosilanes of different alkane chains. Then the hydrophobic OTES-NNU-28, DTS-NNU-28, and HDTMS-NNU-28 were used as ODS catalysts directly without the loading of active components. The catalysts before and after hydrophobic modification were characterized by FT-IR, XPS, XRD, FE-SEM, TEM, Contact angle test, UV–Vis DRS, Mott-Schottky and N<sub>2</sub> adsorption–desorption. Under appropriate reaction circumstances, OTES-NNU-28 can completely remove DBT in 50 min and has a good removal efficiency for BT, 4,6-DMDBT, and DBT. The removal efficiency for DBT could reach 85% after 12 cycles. We found that the electronic structure of NNU-28 is more favorable for charge migration due to its anthracene-based ligand structure with a narrow band gap and higher electron density than other typical Zr-based MOFs, and the surface hydrophobicity modification greatly improves the ODS reaction rate and the stability of the catalyst, which also verifies that the degree of hydrophobicity modification needs to be in an appropriate range. Finally, the oxidation mechanism of the catalyst in the ODS process was examined.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"397 ","pages":"Article 135333"},"PeriodicalIF":6.7,"publicationDate":"2025-04-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143858745","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}
引用次数: 0
Dual effect of model condensate oil on how kinetic hydrate inhibitors (KHIs) inhibit methane hydrate formation 模型凝析油对动力学水合物抑制剂抑制甲烷水合物形成的双重影响
IF 6.7 1区 工程技术
Fuel Pub Date : 2025-04-23 DOI: 10.1016/j.fuel.2025.135464
Yuanyin Wang , Daoyi Chen , Kai Liu , Chang Guo , Mucong Zi
{"title":"Dual effect of model condensate oil on how kinetic hydrate inhibitors (KHIs) inhibit methane hydrate formation","authors":"Yuanyin Wang ,&nbsp;Daoyi Chen ,&nbsp;Kai Liu ,&nbsp;Chang Guo ,&nbsp;Mucong Zi","doi":"10.1016/j.fuel.2025.135464","DOIUrl":"10.1016/j.fuel.2025.135464","url":null,"abstract":"<div><div>Natural gas is clean energy for carbon neutrality, while its transportation is threatened by gas hydrate blockage in pipelines. As a vital component of global gas reserve, the development of gas condensate fields is accompanied by condensate oil, however, how condensate oil affects hydrate formation and the performance of kinetic hydrate inhibitors (KHIs) remains unclear. This study experimentally investigated the impact of model condensate oil (n-hexane) on hydrate formation kinetics in both pure water and KHI systems (PVP, Luvicap-EG, and Inhibex-501). Results demonstrated that n-hexane promoted methane hydrate formation in pure water, but displayed the dual effect in KHI systems, which was related to KHI’s type and subcooling: (i) n-hexane enhanced the performance of Luvicap-EG and Inhibex-501 at low subcooling, but weakened PVP, (ii) the role of n-hexane on Luvicap-EG and Inhibex-501 shifted from enhancement to weakening when increasing subcooling. Furthermore, combined with hydrate morphology analysis, a mechanism hypothesis was proposed that the dual effect originated from the various characters of n-hexane at gas–liquid-solid interface and bulk water phase, corresponding to different modes of hydrate formation. This study elucidates the complex influence of condensate oil on hydrate formation and inhibition, facilitating successful application of KHIs in gas condensate fields.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"397 ","pages":"Article 135464"},"PeriodicalIF":6.7,"publicationDate":"2025-04-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143858747","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}
引用次数: 0
High-speed shear mixing: Versatile strategy towards the sustainable design of amine-supported CO2 adsorbents 高速剪切混合:面向胺支撑CO2吸附剂可持续设计的通用策略
IF 6.7 1区 工程技术
Fuel Pub Date : 2025-04-23 DOI: 10.1016/j.fuel.2025.135449
Pavol Suly, Barbora Hanulikova, Abdulkadir Bozarslan, Milan Masar, Michal Urbanek, Eva Domincova Bergerova, Michal Machovsky, Ivo Kuritka
{"title":"High-speed shear mixing: Versatile strategy towards the sustainable design of amine-supported CO2 adsorbents","authors":"Pavol Suly,&nbsp;Barbora Hanulikova,&nbsp;Abdulkadir Bozarslan,&nbsp;Milan Masar,&nbsp;Michal Urbanek,&nbsp;Eva Domincova Bergerova,&nbsp;Michal Machovsky,&nbsp;Ivo Kuritka","doi":"10.1016/j.fuel.2025.135449","DOIUrl":"10.1016/j.fuel.2025.135449","url":null,"abstract":"<div><div>Dual asymmetric centrifuge high-speed shear mixing is introduced as a versatile and rapid dry method for physically impregnating solid adsorbents with amine compounds. Unlike wet impregnation, which is the most reported method in literature, the dry process enables impregnating the supporting material by both low (pentaethylenehexamine) and high molecular weight amines (branched polyethyleneimine, <em>M<sub>w</sub></em> ∼ 800 g.mol<sup>−1</sup>) without using any solvent. High-speed shear mixing yields materials with CO<sub>2</sub> adsorption/desorption abilities (simulating direct air capture and flue gas, which includes cycling) comparable to those prepared by wet impregnation, while significantly reducing the preparation time and energy consumption and decreasing the use of toxic substances. Thus, the preparation procedure for CO<sub>2</sub> adsorbents can be successfully transformed into a clean, energy-efficient, and solvent-free process that supports sustainable development and mitigates climate change, and also be simultaneously applied to any other class I adsorbents.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"397 ","pages":"Article 135449"},"PeriodicalIF":6.7,"publicationDate":"2025-04-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143865083","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}
引用次数: 0
Spear and shield in the design of cream-type MgH2 for hydrolytic hydrogen production 矛和盾在奶油型MgH2水解制氢的设计
IF 6.7 1区 工程技术
Fuel Pub Date : 2025-04-22 DOI: 10.1016/j.fuel.2025.135435
Zhendong Yao , Wenqing Li , Xuepeng Liu , Jianbo Chen , Chao Li , Yican Chu , Jinlong Cui , Leichao Meng , Yongfu Cui , Meiqiang Fan
{"title":"Spear and shield in the design of cream-type MgH2 for hydrolytic hydrogen production","authors":"Zhendong Yao ,&nbsp;Wenqing Li ,&nbsp;Xuepeng Liu ,&nbsp;Jianbo Chen ,&nbsp;Chao Li ,&nbsp;Yican Chu ,&nbsp;Jinlong Cui ,&nbsp;Leichao Meng ,&nbsp;Yongfu Cui ,&nbsp;Meiqiang Fan","doi":"10.1016/j.fuel.2025.135435","DOIUrl":"10.1016/j.fuel.2025.135435","url":null,"abstract":"<div><div>Hydrolytic hydrogen production materials, particularly MgH<sub>2</sub>, have garnered extensive attention for their high hydrogen storage capacity and environmental benefits. Highly active MgH<sub>2</sub> has better hydrolysis properties, but is also more prone to oxidative deactivation during storage, which has a great impact on its practical application. To address this contradiction between hydrolysis activity and storage stability, we developed a polymer coated cream-type MgH<sub>2</sub>. The novel designed MgH<sub>2</sub> cream maintains air stability while enabling controllable hydrolysis upon mixing with polyethylene glycol, achieving a final hydrogen yield of 1440 mL/g, with only an 8.2% reduction after 12 h of air exposure. Furthermore, the MgH<sub>2</sub> cream simplifies storage, enhances safety, and supports diverse applications, which provides a practical and innovative pathway for advancing hydrolytic hydrogen production technologies.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"397 ","pages":"Article 135435"},"PeriodicalIF":6.7,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143858742","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}
引用次数: 0
Molecular dynamics simulations of hydrogen production from ammonia borane: Dual promotion by CO2 and alternating electric field 氨硼制氢的分子动力学模拟:CO2和交变电场的双重促进
IF 6.7 1区 工程技术
Fuel Pub Date : 2025-04-22 DOI: 10.1016/j.fuel.2025.135400
Yin Yu , Jun Jiang , Xiu-Min Liu , Qi-Ying Xia , Xue-Hai Ju
{"title":"Molecular dynamics simulations of hydrogen production from ammonia borane: Dual promotion by CO2 and alternating electric field","authors":"Yin Yu ,&nbsp;Jun Jiang ,&nbsp;Xiu-Min Liu ,&nbsp;Qi-Ying Xia ,&nbsp;Xue-Hai Ju","doi":"10.1016/j.fuel.2025.135400","DOIUrl":"10.1016/j.fuel.2025.135400","url":null,"abstract":"<div><div>Ammonia borane (AB) is known for its high hydrogen storage density. This study aims to investigate the effects of CO<sub>2</sub> atmosphere and electric field (EF) on the mechanism of hydrogen production from AB pyrolysis. The variations of the main products, chemical bonds and the detailed decomposition pathways of AB were obtained from the reactive force field molecular dynamics (ReaxFF-MD) simulations. First, under no EF, the H<sub>2</sub> yield in <strong>S3</strong> system (AB/CO<sub>2</sub> molar ratio of 2.89) is higher than that of other systems. Comparing different EF conditions, it is found that <strong>S3</strong> system has the highest yield of H<sub>2</sub> and H<sub>2</sub>O when the EF frequency (ν<sub>EF</sub>) is 0.005 fs<sup>−1</sup>. The high-frequency EF increases the reaction rate while reducing the formation of the by-product NH<sub>3</sub>. The initial decomposition of AB is dominated by the cleavage of B<img>H and N<img>H bonds, as well as more intermolecular H transfer. The high-frequency EF significantly enhanced the activation of AB and promoted the pyrolysis dehydrogenation of AB·NH<sub>3</sub>BH<sub>3</sub> → H<sub>2</sub> + NH<sub>2</sub>BH<sub>2</sub> is the dominant pathway. When the value of ν<sub>EF</sub> exceeds 0.001 fs<sup>−1</sup>, the proportion of this pathway gradually decreases with increasing ν<sub>EF</sub>. The main reaction pathway of CO<sub>2</sub> is hydrogenation to generate CO<sub>2</sub>H fragments. The apparent activation energy of <strong>S3</strong> system in the presence of optimal CO<sub>2</sub> ratio and EF is 53.9 kJ/mol, which is lower than 80.0 kJ/mol of <strong>S1</strong> (without CO<sub>2</sub> and EF) and 68.6 kJ/mol of <strong>S3</strong> (with CO<sub>2</sub> but without EF). The coupling effect of CO<sub>2</sub> and high-frequency alternating EF significantly reduces the reaction energy barrier of AB pyrolysis dehydrogenation. By leveraging the combined effects of CO<sub>2</sub> and EF, both the yield and quality of H<sub>2</sub> are improved. This approach not only achieves efficient hydrogen conversion but also contributes to carbon neutrality.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"397 ","pages":"Article 135400"},"PeriodicalIF":6.7,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143854779","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}
引用次数: 0
Ultra-fast one-step electrochemical synthesize of Ni-Mn-P as an active and stable electrocatalyst for green hydrogen production 超快速一步电化学合成Ni-Mn-P作为活性稳定的绿色制氢电催化剂
IF 6.7 1区 工程技术
Fuel Pub Date : 2025-04-22 DOI: 10.1016/j.fuel.2025.135427
Ali Talebi, Ghasem Barati Darband
{"title":"Ultra-fast one-step electrochemical synthesize of Ni-Mn-P as an active and stable electrocatalyst for green hydrogen production","authors":"Ali Talebi,&nbsp;Ghasem Barati Darband","doi":"10.1016/j.fuel.2025.135427","DOIUrl":"10.1016/j.fuel.2025.135427","url":null,"abstract":"<div><div>The hydrogen evolution reaction (HER) is an essential electrochemical process, integral to hydrogen production via water splitting, and a clean and sustainable energy source. The efficiency of HER is fundamentally dependent on the electrocatalyst’s performance, particularly for its intrinsic activity and long-term stability. In this study, nickel–manganese–phosphide (Ni-Mn-P) nanosheets were synthesized on nickel foam (NF) substrates through a one-step electrodeposition method using the galvanostatic technique at various current densities. The electrocatalytic behavior of these materials for HER was systematically evaluated using linear sweep voltammetry (LSV), cyclic voltammetry (CV), Tafel analysis, electrochemical impedance spectroscopy (EIS), dynamic specific resistance testing, and stability measurements. The results indicated that the sample synthesized at a current density of 1 A/cm2 exhibited superior electrocatalytic activity, achieving an overpotential of 79 mV vs. the reversible hydrogen electrode (RHE) to reach a current density of 10 mA.cm<sup>−2</sup>. Additionally, the optimized sample displayed the lowest Tafel slope and minimal charge transfer resistance (R<sub>ct</sub>), as confirmed by Tafel and EIS analyses. This study demonstrates an efficient electrochemical synthesis approach for producing highly active and stable electrocatalysts, significantly improving the efficiency of hydrogen generation.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"397 ","pages":"Article 135427"},"PeriodicalIF":6.7,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143854778","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}
引用次数: 0
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