Journal of The Energy Institute最新文献_第2页

Mixed reforming of methane with CO2 and H2O: Thermodynamic analysis and ReaxFF Molecular dynamics simulation 甲烷与CO2和H2O混合重整：热力学分析和ReaxFF分子动力学模拟

IF 5.6 2区工程技术

Journal of The Energy Institute Pub Date : 2025-06-21 DOI: 10.1016/j.joei.2025.102188

Kejiang Li , Qingsong Zou , Jianliang Zhang , Chunhe Jiang , Zeng Liang

{"title":"Mixed reforming of methane with CO2 and H2O: Thermodynamic analysis and ReaxFF Molecular dynamics simulation","authors":"Kejiang Li , Qingsong Zou , Jianliang Zhang , Chunhe Jiang , Zeng Liang","doi":"10.1016/j.joei.2025.102188","DOIUrl":"10.1016/j.joei.2025.102188","url":null,"abstract":"<div><div>Under the dual drivers of the global energy crisis and the carbon neutrality objective, the efficient utilization of carbon-rich industrial waste gas has emerged as a critical strategic approach to advancing sustainable development. In this paper, the effects of reaction temperature, pressure and raw gas composition on the products of methane mixed reforming were systematically studied by combining thermodynamic equilibrium calculations with ReaxFF simulation. Particular attention was given to the regulatory role of CO<sub>2</sub> in steam methane reforming and the synergistic effect of H<sub>2</sub>O in dry reforming of methane. The results show that the percentage of target gas increases with temperature but decreases with increasing CO<sub>2</sub> concentration and system pressure. Carbon deposition analysis indicates that carbon formation declines at elevated temperatures, particularly above 1200 K, where the introduction of CO<sub>2</sub> or H<sub>2</sub>O significantly inhibits carbon deposition. In steam methane reforming, CO<sub>2</sub> addition decreases the H<sub>2</sub>/CO ratio, with its utilization enhanced by temperature but suppressed by pressure. In dry reforming of methane, water has little effect on the H<sub>2</sub>/CO ratio below 1200 K, becoming active only at higher temperatures and its utilization similarly declines under elevated pressure. Only above 1200K does the addition of extra water and carbon dioxide become beneficial. By elucidating reaction pathways and the behavior of key intermediates, this study provides theoretical insights into the efficient conversion of carbon resources during methane-mixed reforming. It establishes a scientific basis for the operational control of industrial-scale reforming reactors.</div></div>","PeriodicalId":17287,"journal":{"name":"Journal of The Energy Institute","volume":"121 ","pages":"Article 102188"},"PeriodicalIF":5.6,"publicationDate":"2025-06-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144364590","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

Optical study on ammonia-diesel dual fuel combustion at low engine loads 低负荷下氨柴油双燃料燃烧的光学研究

IF 5.6 2区工程技术

Journal of The Energy Institute Pub Date : 2025-06-20 DOI: 10.1016/j.joei.2025.102189

Qinglong Tang , Xuze Zhu , Kalim Uddeen , James Turner , Mingfa Yao

{"title":"Optical study on ammonia-diesel dual fuel combustion at low engine loads","authors":"Qinglong Tang , Xuze Zhu , Kalim Uddeen , James Turner , Mingfa Yao","doi":"10.1016/j.joei.2025.102189","DOIUrl":"10.1016/j.joei.2025.102189","url":null,"abstract":"<div><div>Ammonia is an excellent hydrogen carrier that can be produced by renewable energy sources, showing high potential to reduce carbon emissions. Ammonia utilization in internal combustion engines has received extensive attention. One practical pathway is directly injecting diesel into the combustion chamber to ignite the premixed ammonia. However, it encounters significant challenges of unstable and incomplete combustion and low ammonia energy ratios under low engine loads. The ammonia-diesel combustion mechanism at very low engine loads is not well understood. Experimental data combining ammonia flame development, heat release, and emissions at low engine loads remains limited. In this study, cylinder pressure and natural flame luminosity (NFL) were simultaneously measured in an ammonia-diesel dual-fuel optical engine fired continuously. The combustion, flame development, and NO<sub><em>x</em></sub> emissions at low loads (net indicated mean effective pressure, IMEP <4 bar) were analyzed under varied diesel injection pressures and ammonia energy ratios. The results show that the diesel mass and distribution range are the key determining factors of the ammonia-diesel combustion efficiency under low engine loads. The diesel premixing rates are enhanced when the diesel injection pressure increases from 600 bar to 1000 bar, which forms more ignitable mixture in a larger region. This facilitates the earlier formation of ignition nuclei, enlarged flame zone, and improved ammonia combustion efficiency. Increasing the ammonia energy ratio from 60 % to 70 % slows the combustion process, reducing the IMEP and engine combustion stability. The NFL imaging indicates that the unburned ammonia resides in the center of the combustion chamber where the diesel fuel fails to cover. The ammonia-diesel combustion's NO<sub><em>x</em></sub> emissions are closely related to the combustion temperature at low engine loads.</div></div>","PeriodicalId":17287,"journal":{"name":"Journal of The Energy Institute","volume":"122 ","pages":"Article 102189"},"PeriodicalIF":5.6,"publicationDate":"2025-06-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144513522","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

Study on the impact factors and kinetic analysis of thermal transportation process of semi coke from pulverize coal pyrolysis 煤粉热解半焦热输运过程影响因素及动力学分析

IF 5.6 2区工程技术

Journal of The Energy Institute Pub Date : 2025-06-20 DOI: 10.1016/j.joei.2025.102187

Yu Zhang , Ningbo Gao , Cui Quan , Xueqiang Li , Jie Xu , Gang Chen , Jin Tian

{"title":"Study on the impact factors and kinetic analysis of thermal transportation process of semi coke from pulverize coal pyrolysis","authors":"Yu Zhang , Ningbo Gao , Cui Quan , Xueqiang Li , Jie Xu , Gang Chen , Jin Tian","doi":"10.1016/j.joei.2025.102187","DOIUrl":"10.1016/j.joei.2025.102187","url":null,"abstract":"<div><div>Thermal transportation is a crucial link between the pyrolysis of coal powder and the application of the main product semi coke powder. Taking the semi coke from a 10,000-ton industrial experimental pyrolysis device as the raw material, based on its non-isothermal TG-FTIR (Thermogravimetry-Fourier Transform Infrared Spectroscopy) experiment, an isothermal TG-FTIR experiment was conducted to simulate the thermal conveying process. The non-isothermal TG-FTIR experiment reveales that under different heating rates, the oxidation reaction of semi coke occurs around 300 °C. With the increase in the heating rate, the ignition temperature, maximum weight loss rate temperature, burnout temperature and maximum weight loss rate of the semi coke all increase accordingly. The isothermal TG-FTIR experiment indicates that as the temperature and oxygen content increase, the oxidation reaction is intensified significantly. The yield of major gaseous products such as CO<sub>2</sub>, H<sub>2</sub>O, and CO increase accordingly, but the output of CH<sub>4</sub> remains small as the lack of volatile content. The kinetics of the non-isothermal and isothermal oxidation processes were comparatively analyzed using various methods, and the calculation results showed good consistency. With the increase of semi coke conversion rate, the activation energy gradually decreases under non-isothermal oxidation conditions and the average values are 86.44 kJ mol<sup>−1</sup> (FWO method) and 73.88 kJ mol<sup>−1</sup> (KAS method), while it gradually increases under isothermal oxidation conditions and the average values are 71.45 kJ mol<sup>−1</sup> (model-free method) and 93.66 kJ mol<sup>−1</sup> (first-order reaction model method).</div></div>","PeriodicalId":17287,"journal":{"name":"Journal of The Energy Institute","volume":"121 ","pages":"Article 102187"},"PeriodicalIF":5.6,"publicationDate":"2025-06-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144366522","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

Effects of H2O on NH3 combustion in air: A reactive molecular dynamics study 水对空气中NH3燃烧的影响：反应性分子动力学研究

IF 5.6 2区工程技术

Journal of The Energy Institute Pub Date : 2025-06-18 DOI: 10.1016/j.joei.2025.102184

Tong Li , Jing Wang , Yingshan Hong , Yuqing Liu , Jianyong Zhu , Xi Zhuo Jiang

{"title":"Effects of H2O on NH3 combustion in air: A reactive molecular dynamics study","authors":"Tong Li , Jing Wang , Yingshan Hong , Yuqing Liu , Jianyong Zhu , Xi Zhuo Jiang","doi":"10.1016/j.joei.2025.102184","DOIUrl":"10.1016/j.joei.2025.102184","url":null,"abstract":"<div><div>Ammonia (NH<sub>3</sub>) emerges as a new clean energy alternative to fossil fuels, with incomplete combustion resulting in the formation of nitrogen oxides (NOx). The present study investigates the potential of water (H<sub>2</sub>O) to mitigate NOx emissions during the NH<sub>3</sub> combustion. Reactive force field molecular dynamics simulations are employed to systematically analyze the impact of H<sub>2</sub>O on NH<sub>3</sub> combustion in air, and the results are compared with the oxidation of NH<sub>3</sub> under dry air conditions. The research systematically analyzes the effects of H<sub>2</sub>O blending ratios on NH<sub>3</sub> consumption rates, intermediate species, and NOx formation, with a particular focus on the influence of H<sub>2</sub>O on the NOx formation pathways. Key findings reveal that the addition of H<sub>2</sub>O significantly enhances the oxidation rate of NH<sub>3</sub> in the temperature range of 2400–2800 K, while the promotional effect can be neglected at high temperatures. Optimal H<sub>2</sub>O/NH<sub>3</sub> blending ratios (0.5–0.75) effectively promote the generation of OH radicals, thereby accelerating the oxidation of NH<sub>3</sub>. Notably, the introduction of H<sub>2</sub>O initiates new nitrogen transformation pathways, modifying the NOx formation mechanism and influencing the NOx emissions. Detailed analysis indicates that the optimal H<sub>2</sub>O/NH<sub>3</sub> mixing ratios suppress the NOx emissions by inhibiting the HNO-to-NO conversion. This study provides theoretical support and scientific insights into the regulation of NOx emissions through H<sub>2</sub>O modulation in NH<sub>3</sub> combustion processes.</div></div>","PeriodicalId":17287,"journal":{"name":"Journal of The Energy Institute","volume":"121 ","pages":"Article 102184"},"PeriodicalIF":5.6,"publicationDate":"2025-06-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144312711","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

Hydrogenolysis of LDPE over Ni-catalyst promoted by n-hexane solvent 正己烷溶剂催化镍催化剂氢解LDPE的研究

IF 5.6 2区工程技术

Journal of The Energy Institute Pub Date : 2025-06-18 DOI: 10.1016/j.joei.2025.102185

Haifeng Xu , Cong Dong , Bingyan Sun , Kaige Wang , Bo Wang , Guanqun Luo

{"title":"Hydrogenolysis of LDPE over Ni-catalyst promoted by n-hexane solvent","authors":"Haifeng Xu , Cong Dong , Bingyan Sun , Kaige Wang , Bo Wang , Guanqun Luo","doi":"10.1016/j.joei.2025.102185","DOIUrl":"10.1016/j.joei.2025.102185","url":null,"abstract":"<div><div>Conversion of polyolefin waste to high value-added chemicals and fuels through low-cost catalytic conversion is one of the most challenging frontiers of research in the field of upcycling of plastics. This study investigates the solvent-mediated hydrogenolysis of LDPE to propose a viable pathway for enhancing the economic viability of plastic recycling. A nickel-based heterogeneous catalyst is developed for the hydrogenolysis of LDPE into liquid hydrocarbons. Among catalysts supported on various carriers, Ni/SiO<sub>2</sub> catalyst exhibits the highest activity, which is attributed to the interaction between nickel and silica, leading to the formation of layered nickel silicate. Under the mild reaction conditions (300 °C, 2 MPa H<sub>2</sub>), Ni/SiO<sub>2</sub> catalyst demonstrates high selectivity for directly converting LDPE into linear alkanes, achieving a liquid yield of up to 58 wt%. The presence of <em>n</em>-hexane may also improve the mass transfer characteristics of the reaction system, reduce the viscosity of the molten polymer, and further promote the C-C bond cleavage, while the resulting products are predominantly distributed within the C<sub>5</sub>-C<sub>22</sub> range, representing valuable long-chain hydrocarbons with practical applications. This work innovatively constructs a closed-loop upgrading and recycling pathway for polyolefin waste through the synergy of economic benefits and environmental friendliness.</div></div>","PeriodicalId":17287,"journal":{"name":"Journal of The Energy Institute","volume":"121 ","pages":"Article 102185"},"PeriodicalIF":5.6,"publicationDate":"2025-06-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144335753","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

Effect of ammonia blending on the emission behavior of NOx during coal combustion: A global meta-analysis 氨混合对煤燃烧过程中NOx排放行为的影响：一项全球荟萃分析

IF 5.6 2区工程技术

Journal of The Energy Institute Pub Date : 2025-06-18 DOI: 10.1016/j.joei.2025.102182

Huimin Liu , Huiling Zhang , Chongling Wang , Tong Si , Chan Zou , Li Xu

{"title":"Effect of ammonia blending on the emission behavior of NOx during coal combustion: A global meta-analysis","authors":"Huimin Liu , Huiling Zhang , Chongling Wang , Tong Si , Chan Zou , Li Xu","doi":"10.1016/j.joei.2025.102182","DOIUrl":"10.1016/j.joei.2025.102182","url":null,"abstract":"<div><div>Utilizing ammonia energy and fuels is crucial for advancing low-carbon power development and achieving carbon peaking and neutrality in the power sector. However, ammonia blending with pulverized coal increases NO<sub>x</sub> emissions, and the specific contributions of various factors and their mechanisms in influencing NO<sub>x</sub> generation are not well known. In this meta-analysis, 771 paired observations from 13 peer-reviewed articles were used to assess the effects of feeding properties and operating parameters of the ammonia-coal blending process on NO<sub>x</sub> formation. The results showed that the application of ammonia fuel could increase NO<sub>x</sub> emission during coal combustion, and the total emission was increased by 25.14 % compared with that of single coal combustion. Ammonia fuel's combustion ratio is the direct driver of emissions. Similarly, volatility and particle size of coal significantly affected NO<sub>x</sub> emissions. Gaseous ammonia injection, compared to liquid, typically reduced NO<sub>x</sub> due to quicker reactions and enhanced mixing. In terms of experimental scale, larger scale ammonia-coal blending tended to meet more technical challenges and thus affected the amount of NO<sub>x</sub> being produced. Simulation tests could often achieve more accurate condition control and effectively control NO<sub>x</sub> generation. CFB and BFB usually have better NO<sub>x</sub> emission control effects than PC. In addition, the air staging and excess air ratio directly affected the temperature and oxygen concentration of the combustion area, thus controlling the redox reaction during the process, but the excess air coefficient was not the greater the better. This research is expected to provide new insights for reducing carbon emissions in coal-fired power plants and promoting clean co-combustion of ammonia coal.</div></div>","PeriodicalId":17287,"journal":{"name":"Journal of The Energy Institute","volume":"121 ","pages":"Article 102182"},"PeriodicalIF":5.6,"publicationDate":"2025-06-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144500867","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

Kinetic analysis and fuel characterization with hydrocarbon distribution in pyro-oil produced from co-pyrolysis of rice husk and low-density polyethylene 稻壳与低密度聚乙烯共热解油中烃类分布的动力学分析及燃料表征

IF 5.6 2区工程技术

Journal of The Energy Institute Pub Date : 2025-06-16 DOI: 10.1016/j.joei.2025.102175

Divya Bisen , Rahul Lanjewar , Bablu Alawa , Ashish Pratap Singh Chouhan , Sankar Chakma

{"title":"Kinetic analysis and fuel characterization with hydrocarbon distribution in pyro-oil produced from co-pyrolysis of rice husk and low-density polyethylene","authors":"Divya Bisen , Rahul Lanjewar , Bablu Alawa , Ashish Pratap Singh Chouhan , Sankar Chakma","doi":"10.1016/j.joei.2025.102175","DOIUrl":"10.1016/j.joei.2025.102175","url":null,"abstract":"<div><div>The expansion of the human population, urbanization, environmental damage, and energy demand have depleted the fossil fuel supply. As a result, the primary problems of the current global socioeconomic restructuring require substantial and long-term alternative energy resources. This study studies the synergistic potential of co-pyrolysis, a promising thermochemical conversion process, to produce hydrocarbon-rich fuel from a blend of low-density polyethylene (LDPE) and rice husk biomass. The thermal behavior of the blended feedstock at different weight ratios was investigated using TGA. For pyrolysis experiments, several mixes of waste plastics (80, 60, and 50 wt%) were combined with biomass and pyrolyzed in a semi-batch reactor under optimal conditions (550 °C temperature, 10 °C/min heating rate, and 200 mL/min N<sub>2</sub> flow rate). The fuel characteristics of co-pyrolyzed fuel were assessed using ASTM techniques. The physicochemical parameters of the co-pyrolyzed fuel were characterized using experimental investigations, which included its energy content, elemental composition, density, viscosity, and stability. The results show that pyrolyzing LDPE and rice husk together produces a hydrocarbon-rich fuel with good combustion properties. The fuel has higher energy content and lower viscosity than individual feedstocks, making it a feasible alternative to traditional petroleum-based fuels. FTIR and NMR investigations indicated the presence of a variety of functional groups, most notably aromatic compounds, acids, phenols, water, esters, and ethers. Furthermore, NMR study indicated that adding waste plastics enhances aromatic content while decreasing paraffinic chemicals. Furthermore, a GC-MS examination revealed a considerable rise in hydrocarbons and decreased oxygen-rich compounds when waste plastic LDPE was added to the blend.</div></div>","PeriodicalId":17287,"journal":{"name":"Journal of The Energy Institute","volume":"121 ","pages":"Article 102175"},"PeriodicalIF":5.6,"publicationDate":"2025-06-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144366523","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

Multi-algorithm synergy in biomass pyrolysis via TG-FTIR-GC/MS: kinetic triplet resolution with particle swarm optimization (PSO) and the specific product evolution TG-FTIR-GC/MS生物质热解多算法协同：基于粒子群优化（PSO）的动力学三重态解析和特定产物演化

IF 5.6 2区工程技术

Journal of The Energy Institute Pub Date : 2025-06-15 DOI: 10.1016/j.joei.2025.102180

Yukun Peng , Yutao Zhang , Chuanqun Liu , Fahim Ullah , Guozhao Ji , Zhongqing Ma , Haibo Zhang

{"title":"Multi-algorithm synergy in biomass pyrolysis via TG-FTIR-GC/MS: kinetic triplet resolution with particle swarm optimization (PSO) and the specific product evolution","authors":"Yukun Peng , Yutao Zhang , Chuanqun Liu , Fahim Ullah , Guozhao Ji , Zhongqing Ma , Haibo Zhang","doi":"10.1016/j.joei.2025.102180","DOIUrl":"10.1016/j.joei.2025.102180","url":null,"abstract":"<div><div>This study presents a comprehensive kinetic analysis of biomass thermal decomposition by integrating particle swarm optimization (PSO) with TG-FTIR-GC/MS hyphenated techniques. Systematic pyrolysis of wheat straw (WS) and pine sawdust (PS) under varied heating rates revealed feedstock-specific decomposition mechanisms. Model-free kinetic analysis demonstrated distinct activation energies (PS: 158.2 kJ/mol; WS: 147.3 kJ/mol), reflecting lignocellulosic divergence. Crucially, a PSO-optimized parallel reaction model resolved kinetic triplets with exceptional accuracy (<em>R</em><sup>2</sup> > 0.99), identifying cellulose-dominated degradation in PS versus hemicellulose-driven decomposition in WS. Volatile evolution analysis decoupled temperature-dependent product profiles: PS generated aromatic compounds at high temperatures, while WS favoured furans and phenolics. By integrating multi-scale pyrolysis kinetics and volatile chemistry, this work establishes a novel framework for targeted biomass valorization via algorithmic optimization and multi-technique synergy.</div></div>","PeriodicalId":17287,"journal":{"name":"Journal of The Energy Institute","volume":"121 ","pages":"Article 102180"},"PeriodicalIF":5.6,"publicationDate":"2025-06-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144364591","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

Steam reforming mechanism of methane using thermodynamics and molecular dynamics 甲烷蒸汽重整机理的热力学和分子动力学研究

IF 5.6 2区工程技术

Journal of The Energy Institute Pub Date : 2025-06-14 DOI: 10.1016/j.joei.2025.102181

Kejiang Li , Qingsong Zou , Jianliang Zhang , Chunhe Jiang , Zeng Liang

{"title":"Steam reforming mechanism of methane using thermodynamics and molecular dynamics","authors":"Kejiang Li , Qingsong Zou , Jianliang Zhang , Chunhe Jiang , Zeng Liang","doi":"10.1016/j.joei.2025.102181","DOIUrl":"10.1016/j.joei.2025.102181","url":null,"abstract":"<div><div>With the growing influence of the greenhouse effect, achieving carbon neutrality has become an urgent priority. Methane has garnered significant attention due to its characteristics as a greenhouse gas and high hydrogen content. Nickel-based catalysts are widely used for methane cracking, but carbon deposition significantly deactivates nickel, thereby hindering the future development of steam reforming of methane. This study investigates the effects of temperature, pressure, and feed ratio on reaction through thermodynamic calculations and molecular dynamics simulations. The results indicate the concentrations of target gases composed of hydrogen and carbon monoxide, as well as the carbon deposition amount, are inversely proportional to pressure and feed ratio. As the temperature increases, the target gas content rises, whereas carbon deposition decreases. According to the carbon resistance of the catalyst, it was proposed to choose low temperature and low pressure (1073K, 1atm) for high-performance catalyst, and high temperature and medium pressure (1200K, 5atm) for ordinary performance catalyst. Methane and water gradually remove hydrogen atoms, and the resulting intermediate product reacts to form CHO and then CO. At high temperatures, increasing the amount of water has a significant effect on reducing carbon deposition. By elucidating the reaction mechanism and quantifying carbon deposition, theoretical foundations are provided to promote industrial development.</div></div>","PeriodicalId":17287,"journal":{"name":"Journal of The Energy Institute","volume":"121 ","pages":"Article 102181"},"PeriodicalIF":5.6,"publicationDate":"2025-06-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144297626","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

Layered transition metal chalcogenides for the removal of elemental mercury from flue gas: a review 层状过渡金属硫属化物去除烟气中单质汞的研究进展

IF 5.6 2区工程技术

Journal of The Energy Institute Pub Date : 2025-06-14 DOI: 10.1016/j.joei.2025.102177

Siyuan Liu , Yanhua Zhang , Yijun Wu , Zheng Ji , Ruitao Zhang , Dan Zhang , Mei Ma , Min Li , Jiang Wu , Yang Ling

{"title":"Layered transition metal chalcogenides for the removal of elemental mercury from flue gas: a review","authors":"Siyuan Liu , Yanhua Zhang , Yijun Wu , Zheng Ji , Ruitao Zhang , Dan Zhang , Mei Ma , Min Li , Jiang Wu , Yang Ling","doi":"10.1016/j.joei.2025.102177","DOIUrl":"10.1016/j.joei.2025.102177","url":null,"abstract":"<div><div>Mercury and its compounds pose a significant threat to both ecological systems and human health due to their high toxicity and persistence in the environment. Controlling mercury emissions from flue gas, a major source of mercury pollutants, is considered a key task in ecological and environmental management and has garnered extensive research attention. Compared to traditional metal sulfide elemental mercury removal adsorbents, layered transition metal chalcogenides demonstrate superior performance in flue gas mercury removal due to their unique structure, which provides more abundant sulfur active sites. In this context, this study describes transition metal chalcogenides with layered structures used for flue gas mercury removal. In order to better utilize the structural advantages of layered transition metal chalcogenides, the modification methods of the adsorbents are discussed. Subsequently, the performance of the adsorbents for elemental mercury removal in complex flue gas environments was analyzed, along with a discussion of their recovery methods and regeneration performance. To further understand the underlying principles of elemental mercury removal by adsorbents, this article explores the mechanism of mercury removal from layered transition metal chalcogenide adsorbents based on experiments and machine learning to analyze possible reaction processes and adsorption pathways. However, overall, there are still areas for improvement in the study of elemental mercury removal by adsorbents of layered transition metal chalcogenide adsorbents. Therefore, this study presents several strategies to enhance their adsorption capacity for elemental mercury. This study serves as a reference for the design and development of adsorbents for elemental mercury removal using layered transition metal chalcogenides.</div></div>","PeriodicalId":17287,"journal":{"name":"Journal of The Energy Institute","volume":"121 ","pages":"Article 102177"},"PeriodicalIF":5.6,"publicationDate":"2025-06-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144312710","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