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Enhancing cost-effectiveness of offshore green hydrogen production through integrated wind-solar-storage system 通过集成的风能-太阳能存储系统提高海上绿色制氢的成本效益
IF 8.3 2区 工程技术 Q1 CHEMISTRY, PHYSICAL Pub Date : 2026-01-28 DOI: 10.1016/j.ijhydene.2026.153697
Wenxuan Guo , Lijie Wang , Xinrong Yan , Zhongyang Zhao , Linjie Xu , Yuhao Shao , Yangshu Lin , Haidong Fan , Yi Ding , Yurong Xie , Yongxin Zhang , Chao Yang , Chenghang Zheng , Xiang Gao
Green hydrogen emerges as a key decarbonization solution for China's energy transition. This study explores the technical and economic viability of an offshore hydrogen production system powered by renewable energy sources, with a particular focus on a 3000 MW wind farm (a typical sea area). Utilizing techno-economic modelling, the study aims to optimize system components and forecast hydrogen production costs. The research identifies an optimal configuration that significantly reduces the levelized cost of hydrogen (LCOH) to 37.98 CNY/kg. This is achieved through the integration of 3820 MW of floating photovoltaic (PV) capacity and 2133 MWh of battery energy storage systems (BESS). The PV installations are the primary driver of cost reduction, lowering the LCOH by an estimated 1.47 CNY/kg. While BESS enhances system performance, its impact on cost reduction is less significant. The integration of PV capacity enhances electrolyzer efficiency and productivity, increasing annual operational hours by approximately 1132 h. The study projects that offshore green hydrogen will become competitive with grey hydrogen by 2035 and could surpass blue hydrogen in medium-to fast-advancement scenarios by 2050. The cost of hydrogen production is influenced by wind turbine and electrolyzer costs, which could further decrease with technological advancements, making green hydrogen highly competitive by 2050.This research underscores the importance of integrating offshore wind and floating PV for cost-effective, sustainable hydrogen production, providing insights into its potential as a key element in the transition to a zero-carbon energy economy.
绿色氢成为中国能源转型的关键脱碳解决方案。本研究探讨了一个由可再生能源驱动的海上制氢系统的技术和经济可行性,特别关注一个3000兆瓦的风电场(一个典型的海域)。利用技术经济模型,该研究旨在优化系统组件并预测制氢成本。该研究确定了一种最佳配置,可将氢的平准化成本(LCOH)显著降低至37.98元/千克。这是通过集成3820兆瓦的浮动光伏(PV)容量和2133兆瓦时的电池储能系统(BESS)来实现的。光伏装置是降低成本的主要驱动力,每公斤的LCOH估计降低了1.47元。虽然BESS提高了系统性能,但它对降低成本的影响不太显著。光伏发电能力的整合提高了电解槽的效率和生产率,每年的运行时间增加了约1132小时。该研究预计,到2035年,海上绿色氢将与灰色氢竞争,到2050年,在中高速发展的情况下,可能会超过蓝色氢。氢气生产的成本受到风力涡轮机和电解槽成本的影响,随着技术的进步,这些成本可能会进一步降低,到2050年,绿色氢气将具有很强的竞争力。这项研究强调了整合海上风能和浮式光伏对于经济高效、可持续制氢的重要性,并提供了其作为向零碳能源经济过渡的关键因素的潜力。
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引用次数: 0
Cobalt-incorporated iron sulfide with lattice compression for efficient alkaline hydrogen evolution 结合钴的硫化铁与晶格压缩有效碱氢演化
IF 8.3 2区 工程技术 Q1 CHEMISTRY, PHYSICAL Pub Date : 2026-01-28 DOI: 10.1016/j.ijhydene.2026.153728
Wen Xin , Yuqian He , Fanqiang Bu , Li Sun , Wei Kan , Chunmei Lv , Yanqing Jiao , Bing Zhao , Xiuwen Wang
Engineering the electronic structure of transition metal sulfide has become a promising strategy for designing highly efficient catalysts to enhance alkaline hydrogen evolution reaction (HER) performance. Herein, we report a lattice compression strategy that involves incorporating Co into Fe3S4 nanosheets (Co–Fe3S4). The optimized Co–Fe3S4 achieves a low overpotential of 109 mV at 10 mA cm−2 in 1.0 M KOH, significantly outperforming Fe3S4 (178 mV). The Co–Fe3S4‖RuO2 electrolyzer delivers a low cell voltage of 1.66 V to reach 10 mA cm−2, which is comparable to the commercial Pt/C‖RuO2 pair (1.58 V). Notably, the Co–Fe3S4‖RuO2 system shows excellent electrochemical stability, with only a 2.44 % decay after 100 h of operation. Theoretically calculations demonstrate that lattice compression in Co–Fe3S4 modulates electronic redistribution, optimizing the d-band center and enhancing H∗ adsorption, while the positive synergy between Fe and Co accelerates water dissociation and significantly lowers the energy barrier of the rate-determining step from ∗(H–OH) to ∗H, making Co–Fe3S4 thermodynamically favorable for achieving outstanding HER kinetics compared to Fe3S4. This work offers a feasible strategy for modulating the composition and electronic structure of electrocatalysts, advancing the development of sustainable hydrogen production technologies.
改造过渡金属硫化物的电子结构已成为设计高效催化剂以提高碱性析氢反应(HER)性能的一种很有前途的策略。在此,我们报告了一种晶格压缩策略,该策略涉及将Co纳入Fe3S4纳米片(Co - Fe3S4)。优化后的Co-Fe3S4在1.0 M KOH条件下,在10 mA cm−2下的过电位为109 mV,显著优于Fe3S4 (178 mV)。Co-Fe3S4‖RuO2电解槽提供1.66 V的低电池电压,达到10 mA cm−2,可与商用Pt/C‖RuO2对(1.58 V)相媲美。值得注意的是,Co-Fe3S4‖RuO2体系表现出优异的电化学稳定性,运行100 h后仅衰减2.44%。理论计算表明,Co - Fe3S4中的晶格压缩调节了电子再分配,优化了d带中心并增强了H *吸附,而Fe和Co之间的正协同作用加速了水的解离,并显著降低了从∗(H - oh)到∗H的速率决定步骤的能势,使得Co - Fe3S4在热力学上比Fe3S4更有利于实现优异的HER动力学。本研究为调节电催化剂的组成和电子结构,促进可持续制氢技术的发展提供了可行的策略。
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引用次数: 0
Nitride and amorphous/crystalline multilayers as hydrogen permeation barriers 氮化物和非晶/结晶多层膜作为氢渗透屏障
IF 8.3 2区 工程技术 Q1 CHEMISTRY, PHYSICAL Pub Date : 2026-01-27 DOI: 10.1016/j.ijhydene.2026.153638
Balint Istvan Hajas , Vincenc Nemanič , Marko Žumer , Ardita Kurtishaj Hamzaj , Alexander Kirnbauer , Tomasz Wojcik , Szilard Kolozsvári , Paul Heinz Mayrhofer
Hydrogen-permeation remains a critical challenge for hydrogen-based energy systems, necessitating effective hydrogen permeation barrier (HPB) coatings. This study investigates nitride-based monolithic and multilayer (ML) coatings deposited by magnetron sputtering, including TiN, (Ti,Al)N, MoN/TaN, and Si-B-C-N-O, as well as TiN/AlN and Si-B-C-N-O/TiN MLs. Microstructural characterization revealed pronounced differences, ranging from columnar morphologies to glass-like, essentially columnar-free architectures. Hydrogen permeation resistance was evaluated on EUROFER97 substrates at 400 °C using a gaseous hydrogen permeation method and quantifying the permeation reduction factor (PRF).
Monolithic crystalline coatings showed limited performance, with TiN reaching PRF ∼190, while (Ti,Al)N failed due to bias-induced defects. Contrary, TiN/AlN multilayers composed of alternating 2-nm-thin TiN and 1-nm-thin AlN layers achieved PRF >20000 by suppressing columnar diffusion paths. Amorphous Si-B-C-N-O exhibited excellent barrier performance (PRF >1000), which further improved in Si-B-C-N-O/TiN MLs (PRF ∼5300). These results demonstrate that interface engineering and microstructural control provide decisive design strategies for advanced HPBs.
氢渗透仍然是氢基能源系统面临的关键挑战,因此需要有效的氢渗透屏障(HPB)涂层。本研究研究了磁控溅射沉积氮基单层和多层(ML)涂层,包括TiN, (Ti,Al)N, MoN/TaN, Si-B-C-N-O,以及TiN/AlN和Si-B-C-N-O/TiN MLs。显微结构表征显示出明显的差异,从柱状形态到玻璃状,基本上是无柱状结构。采用气体氢渗透法和定量渗透还原因子(PRF)评估EUROFER97衬底在400°C下的抗氢渗透性能。单晶涂层表现出有限的性能,TiN达到PRF ~ 190,而(Ti,Al)N由于偏压引起的缺陷而失效。相反,由2纳米薄TiN层和1纳米薄AlN层交替组成的TiN/AlN多层膜通过抑制柱状扩散路径实现了PRF >;20000。非晶Si-B-C-N-O表现出优异的势垒性能(PRF >1000),在Si-B-C-N-O/TiN MLs中进一步提高(PRF ~ 5300)。这些结果表明,界面工程和微观结构控制为高级HPBs的设计提供了决定性的策略。
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引用次数: 0
Amino acid segmented glycopolymer/g-C3N4 for enhanced photocatalytic hydrogen evolution under visible light 氨基酸节段糖共聚物/g-C3N4在可见光下增强光催化析氢
IF 8.3 2区 工程技术 Q1 CHEMISTRY, PHYSICAL Pub Date : 2026-01-27 DOI: 10.1016/j.ijhydene.2026.153632
Dattatray Namdev Sutar , Annadanam V. Sesha Sainath , Ujjwal Pal
The amino acid-segmented glycopolymer hybrid catalysts offer a versatile platform due to their tunable functionality and structural adaptability. This study presents the first demonstration of block copolymers incorporated onto g-C3N4 significantly enhance photocatalytic hydrogen generation. The diblock copolymer with g-C3N4, forming PNAT-b-PMMD@g-C3N4, where redox-active amino acid segments act as efficient hole mediators. This facilitates rapid transfer of photogenerated holes from g-C3N4 to the sacrificial agent triethanolamine, suppresses recombination and boosts overall hydrogen evolution efficiency. The PMMD block improves aqueous dispersion and strengthens interfacial contact. Notably, PNAT-b-PMMD@g-C3N4 loaded with 1.0 wt% Pt cocatalyst exhibited the highest hydrogen evolution rate of 490 μmol g−1 h−1, outperforming PNAP-b-PMMD@g-C3N4 (386 μmol g−1 h−1) and pristine g-C3N4 (54 μmol g−1 h−1). Photoluminescence analysis reveals suppressed electron-hole recombination in the composite, consistent with its higher HER activity. The synergistic π-π stacking and hydrogen bonding between the polymer and g-C3N4 further enhance catalytic performance.
氨基酸段糖共聚物杂化催化剂由于其可调节的功能和结构适应性提供了一个通用的平台。本研究首次展示了嵌段共聚物结合到g-C3N4上,显著增强了光催化制氢。二嵌段共聚物与g-C3N4,形成PNAT-b-PMMD@g-C3N4,其中氧化还原活性氨基酸段作为有效的空穴介质。这有利于g-C3N4的光生空穴快速转移到牺牲剂三乙醇胺上,抑制重组,提高整体析氢效率。PMMD块体改善了水相分散,加强了界面接触。值得注意的是,负载1.0 wt% Pt助催化剂的PNAT-b-PMMD@g-C3N4的析氢速率最高,为490 μmol g−1 h−1,优于PNAP-b-PMMD@g-C3N4 (386 μmol g−1 h−1)和原始g- c3n4 (54 μmol g−1 h−1)。光致发光分析显示复合材料中的电子-空穴复合受到抑制,这与其较高的HER活性相一致。聚合物与g-C3N4之间的协同π-π堆积和氢键进一步提高了催化性能。
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引用次数: 0
Detection and control of H2–CH4 flames via ionization, thermal conductivity, and flow measurements 检测和控制H2-CH4火焰通过电离,导热性和流量测量
IF 8.3 2区 工程技术 Q1 CHEMISTRY, PHYSICAL Pub Date : 2026-01-27 DOI: 10.1016/j.ijhydene.2026.153613
María Agustina Ravotti , Arianna Caillotto , Paolo Canu
The integration of hydrogen into natural gas combustion systems requires reliable and cost-effective diagnostic tools to ensure safe and efficient operation. This study investigates flame ionization detectors (FID) and thermal conductivity detectors (TCD) for monitoring and controlling H2/CH4 combustion. Results show that the optimal FID electrode position shifts toward the flame core with increasing hydrogen content and depends on burner design. FID provides robust detection of hydrogen-rich flames, with measurable signals up to 95% H2. Flame stoichiometry correlates with the ionization current scaled by burning power at a fixed H2/CH4 ratio. These correlations must be empirically determined for specific burner–electrode setups. TCD quantifies the H2/CH4 ratio accurately from 0% to 100%. A combustion control loop integrating FID, TCD, and flow transmitters and controllers is proposed, enabling reliable and low-cost adaptation of combustion systems to hydrogen-enriched fuels.
将氢气集成到天然气燃烧系统中需要可靠且具有成本效益的诊断工具,以确保安全高效的运行。本研究研究了火焰电离检测器(FID)和导热检测器(TCD)用于监测和控制H2/CH4燃烧。结果表明,随着氢含量的增加,FID电极的最佳位置向火焰核心移动,这与燃烧器的设计有关。FID提供了强大的检测富氢火焰,可测量的信号高达95% H2。火焰化学计量学与在固定H2/CH4比下燃烧功率标度的电离电流有关。这些相关性必须根据经验确定特定燃烧器电极设置。TCD可以精确地量化H2/CH4比值,从0%到100%。提出了一种集成FID、TCD、流量变送器和控制器的燃烧控制回路,使燃烧系统能够可靠、低成本地适应富氢燃料。
{"title":"Detection and control of H2–CH4 flames via ionization, thermal conductivity, and flow measurements","authors":"María Agustina Ravotti ,&nbsp;Arianna Caillotto ,&nbsp;Paolo Canu","doi":"10.1016/j.ijhydene.2026.153613","DOIUrl":"10.1016/j.ijhydene.2026.153613","url":null,"abstract":"<div><div>The integration of hydrogen into natural gas combustion systems requires reliable and cost-effective diagnostic tools to ensure safe and efficient operation. This study investigates flame ionization detectors (FID) and thermal conductivity detectors (TCD) for monitoring and controlling H<sub>2</sub>/CH<sub>4</sub> combustion. Results show that the optimal FID electrode position shifts toward the flame core with increasing hydrogen content and depends on burner design. FID provides robust detection of hydrogen-rich flames, with measurable signals up to 95% H<sub>2</sub>. Flame stoichiometry correlates with the ionization current scaled by burning power at a fixed H<sub>2</sub>/CH<sub>4</sub> ratio. These correlations must be empirically determined for specific burner–electrode setups. TCD quantifies the H<sub>2</sub>/CH<sub>4</sub> ratio accurately from 0% to 100%. A combustion control loop integrating FID, TCD, and flow transmitters and controllers is proposed, enabling reliable and low-cost adaptation of combustion systems to hydrogen-enriched fuels.</div></div>","PeriodicalId":337,"journal":{"name":"International Journal of Hydrogen Energy","volume":"211 ","pages":"Article 153613"},"PeriodicalIF":8.3,"publicationDate":"2026-01-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146076574","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Digital shadow–driven optimization of membrane reactors for high-efficiency blue hydrogen production 高效蓝光制氢膜反应器的数字阴影驱动优化
IF 8.3 2区 工程技术 Q1 CHEMISTRY, PHYSICAL Pub Date : 2026-01-27 DOI: 10.1016/j.ijhydene.2026.153583
Tara Torabi , Maryam Barmaki , Kamran Ghasemzadeh , Rashid Jamshidi , Federico Galvanin
The growing demand for low-carbon energy has intensified interest in hydrogen, especially via methanol steam reforming (MSR) for on-site production. However, optimizing MSR reactors—particularly those using membrane and fluidized-bed technologies—is complex due to nonlinear interactions among key parameters like temperature, pressure, gas hourly space velocity (GHSV), and feed ratio. Traditional mechanistic models, while informative, are often too computationally intensive for real-time applications. To address this, the study proposes a digital shadow framework that integrates computational fluid dynamics (CFD) with machine learning (ML) to enable fast, scalable optimization of MSR systems. CFD simulations were used to model transport and reaction phenomena in four reactor types: PBR, FBR, and their membrane-equipped versions (PBMR and FBMR). The CFD simulation results were validated against experimental data from the literature, and their outputs under varied conditions provided datasets for training various ML regressors (MLP, RFR, SVR, GBR, XGB, and KNN). The goal of this study was to evaluate and compare different reactor configurations, to identify the optimal configuration for efficient hydrogen production via MSR. The ML models served as surrogates for rapid performance prediction. Among them, KNN outperformed others, achieving R2 ∼ 1 and MSE ∼0.002 for FBMR, and was selected for optimization using Bayesian methods. Under optimized conditions, FBMR yielded the best performance with ∼98.4 % methanol conversion and ∼96.2 % hydrogen yield due to superior mixing and hydrogen removal. PBMR followed with ∼91.7 % conversion and nearly 100 % hydrogen selectivity. FBR (∼88 %) outperformed PBR (∼79 %), highlighting fluidization's benefits. Sensitivity analysis revealed that feed ratio and pressure most influenced FBMR performance, while GHSV and stoichiometry were more critical in PBR and FBR. Overall, the study confirms the advantages of silica-MRs, particularly FBMR, for high-efficiency hydrogen production. The digital shadow provides a robust, accurate tool for optimizing reactor design and operations in clean hydrogen technologies.
对低碳能源日益增长的需求增强了人们对氢的兴趣,特别是通过甲醇蒸汽重整(MSR)进行现场生产。然而,由于温度、压力、气体每小时空间速度(GHSV)和进料比等关键参数之间的非线性相互作用,优化MSR反应器(特别是那些使用膜和流化床技术的反应器)是复杂的。传统的机械模型虽然信息量大,但对于实时应用来说,计算量往往太大。为了解决这个问题,该研究提出了一个数字阴影框架,该框架将计算流体动力学(CFD)与机器学习(ML)相结合,以实现MSR系统的快速、可扩展优化。CFD模拟了四种反应器类型的输运和反应现象:PBR、FBR以及它们的膜配置版本(PBMR和FBMR)。CFD模拟结果与文献中的实验数据进行了验证,其在不同条件下的输出为训练各种ML回归量(MLP、RFR、SVR、GBR、XGB和KNN)提供了数据集。本研究的目的是评估和比较不同的反应器配置,以确定通过MSR高效制氢的最佳配置。机器学习模型作为快速性能预测的替代品。其中,KNN的FBMR达到R2 ~ 1和MSE ~ 0.002,优于其他方法,并被选择使用贝叶斯方法进行优化。在优化条件下,FBMR的最佳性能为- 98.4%的甲醇转化率和- 96.2%的氢气产率,这是由于混合和脱氢效果好。PBMR的转化率为91.7%,氢选择性接近100%。FBR(~ 88%)优于PBR(~ 79%),突出了流化的优点。敏感性分析显示,进料比和压力对FBMR性能的影响最大,而GHSV和化学计量学对PBR和FBR的影响更为关键。总的来说,该研究证实了二氧化硅- mrs,特别是FBMR在高效制氢方面的优势。数字阴影为优化清洁氢技术中的反应堆设计和运行提供了一个强大、准确的工具。
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引用次数: 0
Combustion and emissions of ammonia–hydrogen dual-fuel engine under oxygen-enriched conditions 富氧条件下氨氢双燃料发动机的燃烧与排放
IF 8.3 2区 工程技术 Q1 CHEMISTRY, PHYSICAL Pub Date : 2026-01-27 DOI: 10.1016/j.ijhydene.2026.153681
Wenyue Guo , Gengfei Liu , Tiantian Hu , Minshuo Shi , Wanhua Su , Binyang Wu
Against the backdrop of the global energy crisis and climate change, utilizing ammonia as engine fuels has emerged as a viable pathway to zero-carbon power generation. However, ammonia combustion is inherently characterized by slow flame propagation speed and high ignition temperature. Consequently, hydrogen has emerged as an effective and efficient additive to promote ammonia combustion. This study employs a combined experimental and simulation method to examine the effects of intake oxygen concentration and hydrogen mass ratio on combustion reaction mechanisms, engine performance, and emission characteristics. The results reveal that Intake oxygen enrichment markedly accelerates the combustion process, primarily by enhancing the initial oxidation of ammonia and promoting the generation of OH radicals. Furthermore, an increased hydrogen mass ratio substantially facilitates chain propagation reactions and intensifies the heat release process. In terms of combustion performance, Intake oxygen enrichment and higher hydrogen mass ratio exhibit synergistic effects, collectively advancing the combustion phase, shortening the combustion duration, and enhancing the degree of constant-volume combustion. At 24 % oxygen concentration and 10 % hydrogen mass ratio, the engine achieves a maximum brake thermal efficiency of 34.28 %, representing a 1.81 % improvement compared to the baseline case (23 % O2, 5 % H2). Emission analyses indicate that increasing both intake oxygen concentration and hydrogen ratio effectively suppresses N2O and unburned ammonia emissions, though it simultaneously promotes NO formation. By rationally optimizing the intake oxygen concentration and hydrogen mass ratio, a favorable balance between efficiency and NOx emissions can be achieved. The findings of this study provide valuable theoretical insights and practical guidance for the parameter optimization and clean, efficient operation of ammonia-hydrogen-fueled engines.
在全球能源危机和气候变化的背景下,利用氨作为发动机燃料已成为实现零碳发电的可行途径。然而,氨燃烧具有火焰传播速度慢、着火温度高的固有特点。因此,氢已成为一种有效和高效的添加剂,以促进氨燃烧。本研究采用实验与模拟相结合的方法,考察了进气氧浓度和氢气质量比对燃烧反应机理、发动机性能和排放特性的影响。结果表明,摄入氧富集显著加速了燃烧过程,主要是通过增强氨的初始氧化和促进OH自由基的生成。此外,氢质量比的增加大大促进了链传播反应,并加剧了热释放过程。在燃烧性能方面,进气富氧与高氢质量比呈现协同效应,共同推进燃烧阶段,缩短燃烧持续时间,增强等容燃烧程度。在氧气浓度为24%,氢气质量比为10%的情况下,发动机的最大制动热效率为34.28%,与基准情况(23% O2, 5% H2)相比,提高了1.81%。排放分析表明,增加进气氧浓度和氢比可以有效抑制N2O和未燃烧氨的排放,但同时促进NO的形成。通过合理优化进气氧浓度和氢质量比,可以实现效率与NOx排放的良好平衡。本研究结果为氨氢燃料发动机的参数优化和清洁高效运行提供了有价值的理论见解和实践指导。
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引用次数: 0
Reactive interaction between CH4 and FeO at high temperature: A ReaxFF molecular dynamics simulation 高温下CH4与FeO的反应相互作用:ReaxFF分子动力学模拟
IF 8.3 2区 工程技术 Q1 CHEMISTRY, PHYSICAL Pub Date : 2026-01-27 DOI: 10.1016/j.ijhydene.2026.153675
Yushan Bu, Kejiang Li, Zeng Liang, Chunhe Jiang, Zhengjian Liu, Jianliang Zhang
Understanding the microscopic mechanisms governing methane–iron oxide interactions is essential for advancing low-carbon metallurgical and catalytic processes. However, the atomic-scale pathways of methane activation, lattice oxygen removal, and interfacial carbon accumulation during CH4–FeO gas–solid reactions remain insufficiently understood. In this study, we employ large-scale reactive molecular dynamics simulations based on the ReaxFF framework to explore the high-temperature CH4–FeO interaction, with a particular focus on the coupling among atomic diffusion, charge transfer, and interfacial reaction dynamics.
The simulations reveal that methane-induced reduction initiates at the gas–solid interface and propagates inward through progressive lattice oxygen depletion, consistent with the moving reaction-front assumption of the unreacted-core model. CH4 molecules undergo catalytic dissociation on the FeO surface, generating reactive intermediates such as H* and CH3 that actively participate in surface reduction reactions. Charge distribution and self-diffusion analyses demonstrate that hydrogen exhibits high interfacial mobility and efficiently promotes oxygen removal from the FeO lattice, whereas carbon remains largely confined near the interface, leading to localized carbon accumulation.
Within the ultrathin metallic Fe layers formed during the simulations (on the order of ∼10 Å), oxygen-containing species exhibit an apparent multi-regime migration behavior. This behavior reflects atomic-scale transport under defect-free conditions and should be interpreted as a microscopic feature of the simulated system. In practical reduction processes involving thicker metallic layers, oxygen transport is expected to be dominated by macroscopic defects such as pores and cracks rather than bulk diffusion through metallic iron. Although the accessible simulation timescale limits the direct observation of long-term product evolution, the present results capture the essential atomic-scale characteristics of the CH4–FeO reduction pathway and provide mechanistic insight into interface-controlled reduction and carbon deposition phenomena observed experimentally. Future work will extend the simulations to longer timescales and more realistic reaction environments, including multi-component gas mixtures (CH4–CO–H2–H2O) and coupled temperature–pressure conditions, while integrating molecular dynamics with controlled experiments to further validate and refine the proposed mechanisms.
了解控制甲烷-氧化铁相互作用的微观机制对于推进低碳冶金和催化过程至关重要。然而,在CH4-FeO气固反应过程中,甲烷活化、晶格氧去除和界面碳积累的原子尺度途径仍未得到充分的了解。在这项研究中,我们采用基于ReaxFF框架的大规模反应分子动力学模拟来探索CH4-FeO的高温相互作用,特别关注原子扩散,电荷转移和界面反应动力学之间的耦合。模拟结果表明,甲烷诱导的还原始于气固界面,并通过逐渐的晶格氧耗尽向内传播,这与未反应核模型的移动反应前沿假设相一致。CH4分子在FeO表面进行催化解离,生成活性中间体,如H*和CH3−,积极参与表面还原反应。电荷分布和自扩散分析表明,氢具有较高的界面迁移率,可以有效地促进氧从FeO晶格中去除,而碳则主要被限制在界面附近,导致局部碳积累。在模拟过程中形成的超薄金属铁层内(约为~ 10 Å),含氧物质表现出明显的多态迁移行为。这种行为反映了无缺陷条件下的原子尺度输运,应该被解释为模拟系统的微观特征。在涉及较厚金属层的实际还原过程中,氧的输运被宏观缺陷(如孔隙和裂纹)所主导,而不是通过金属铁的整体扩散。尽管可获得的模拟时间尺度限制了对长期产物演化的直接观察,但目前的结果捕获了CH4-FeO还原途径的基本原子尺度特征,并为实验观察到的界面控制还原和碳沉积现象提供了机制见解。未来的工作将把模拟扩展到更长的时间尺度和更真实的反应环境,包括多组分气体混合物(CH4-CO-H2-H2O)和耦合温度-压力条件,同时将分子动力学与控制实验相结合,进一步验证和完善所提出的机制。
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引用次数: 0
Coupled full-field hydrodynamic–geomechanical assessment of sequential CO2 cushioning and cyclic hydrogen storage in a UKCS depleted gas reservoir UKCS枯竭气藏连续CO2缓冲和循环储氢的耦合现场水动力-地质力学评价
IF 8.3 2区 工程技术 Q1 CHEMISTRY, PHYSICAL Pub Date : 2026-01-27 DOI: 10.1016/j.ijhydene.2026.153625
Prashant Jadhawar, Ekene Onyejiuwa
Hydrodynamic and geomechanical evaluations of underground hydrogen (H2) and carbon dioxide (CO2) storage are performed using a full-field history-matched model of a depleted gas reservoir located in the Southern North Sea (SNS) of the UK Continental Shelf (UKCS). H2 injection and production (optimised rates 120 MMscf/d and 78 MMscf/d, respectively) in cyclic mode for a period of 9 years following the initial 2-year CO2 cushion gas injection period resulted in 82 % H2 recovery in the cyclic scheme. The geomechanical investigations revealed minor vertical displacement (uplift) less than 0.35 ft, low slip tendencies (<0.20), and faults requiring an additional pressure of 1200 to 2450 psi to trigger fault failure, all safely below the thresholds. These comparative novel findings confirm that this UKCS–SNS reservoir can be geomechanically safely repurposed for CO2 and H2 storage within the same geological formation, whether deployed separately or sequentially (cyclically).
利用位于英国大陆架(UKCS)北海南部(SNS)的枯竭气藏的全气田历史匹配模型,对地下氢气(H2)和二氧化碳(CO2)储存进行了流体力学和地质力学评估。在最初的2年二氧化碳缓冲注气期之后,在循环模式下进行了9年的H2注入和生产(优化速率分别为120 MMscf/d和78 MMscf/d),循环方案中H2回收率为82%。地质力学研究表明,该区域的垂直位移(隆起)较小,小于0.35英尺,有低滑动倾向(<0.20),断层需要1200 ~ 2450 psi的额外压力才能触发断层破裂,所有这些都低于阈值。这些比较新颖的发现证实,无论是单独部署还是顺序(循环)部署,UKCS-SNS储层都可以在地质力学上安全地重新用于同一地质地层中的二氧化碳和氢气储存。
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引用次数: 0
Cost efficiency in clean urban mobility: TCO breakdown of hydrogen and electric buses in the European Union with projections for 2030 and 2050 清洁城市交通的成本效益:2030年和2050年欧盟氢能源和电动公交车的TCO分解预测
IF 8.3 2区 工程技术 Q1 CHEMISTRY, PHYSICAL Pub Date : 2026-01-27 DOI: 10.1016/j.ijhydene.2026.153615
Pier Paolo Brancaleoni , Andrea Nicolò Damiani Ferretti , Enrico Corti , Francesco Bellucci , Davide Moro
The decarbonization of urban public transport is a key objective of European climate and energy policies, driving the adoption of alternative propulsion technologies for city buses. Battery-electric and hydrogen-based powertrains are among the most promising solutions for greenhouse gases abatement, however, even economic competitiveness, which depends on technology evolution, energy costs, and vehicle design characteristics, must be evaluated. This paper presents a Total Cost of Ownership (TCO) analysis of urban buses equipped with four different propulsion systems: battery electric, and three hydrogen-based concepts. The analysis is performed for the whole European market under three temporal scenarios: 2024, 2030, and 2050. Key factors such as vehicle mass and the number of major component replacements over the vehicle lifetime are explicitly considered. The results indicate that the most cost-effective powertrain varies across scenarios, demonstrating that no single technology is universally optimal, emphasizing the importance of scenario-dependent evaluations for strategic planning.
城市公共交通的脱碳是欧洲气候和能源政策的一个关键目标,推动城市公交车采用替代推进技术。电池电力和氢动力系统是最有希望减少温室气体排放的解决方案之一,然而,甚至取决于技术发展、能源成本和车辆设计特性的经济竞争力也必须进行评估。本文介绍了配备四种不同推进系统的城市公交车的总拥有成本(TCO)分析:电池电动和三种氢动力概念。该分析是在三个时间情景下对整个欧洲市场进行的:2024年、2030年和2050年。关键因素,如车辆质量和主要部件的更换次数在车辆的生命周期明确考虑。研究结果表明,在不同的场景下,最具成本效益的动力系统是不同的,这表明没有一种技术是普遍最优的,这强调了基于场景的评估对战略规划的重要性。
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引用次数: 0
期刊
International Journal of Hydrogen Energy
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