Journal of The Energy Institute最新文献

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Optimization of Cu/Zn/Al2O3 and Cu-Ga/Zn/Al2O3 catalysts using response surface methodology for methanol steam reforming for hydrogen production 响应面法优化Cu/Zn/Al2O3和Cu- ga /Zn/Al2O3催化剂用于甲醇蒸汽重整制氢
IF 5.6 2区 工程技术
Journal of The Energy Institute Pub Date : 2025-05-17 DOI: 10.1016/j.joei.2025.102155
Punampriya Borgohain , Pankaj Tiwari , Rajesh Kumar Upadhyay
{"title":"Optimization of Cu/Zn/Al2O3 and Cu-Ga/Zn/Al2O3 catalysts using response surface methodology for methanol steam reforming for hydrogen production","authors":"Punampriya Borgohain ,&nbsp;Pankaj Tiwari ,&nbsp;Rajesh Kumar Upadhyay","doi":"10.1016/j.joei.2025.102155","DOIUrl":"10.1016/j.joei.2025.102155","url":null,"abstract":"<div><div>Methanol steam reforming (MSR) is a highly efficient method for hydrogen production that offers a high hydrogen yield at relatively low operating temperatures. However, enhancing catalyst performance is essential to improve efficiency and reduce byproduct formation. This study utilized response surface methodology (RSM) with the Box-Behnken design (BBD) to systematically optimize the key factors affecting catalyst efficiency. CuZnAl<sub>2</sub>O<sub>3</sub> (CZA) and CuGaZnAl<sub>2</sub>O<sub>3</sub> (CGZA) catalysts were synthesized and tested for their activity, selectivity, and stability under different reaction conditions, including temperature, steam-to-methanol ratio (S/C), and gas hourly space velocity (GHSV). The statistical model developed using BBD provided valuable insights into the interaction between these variables, allowing for the identification of optimal conditions. The highest hydrogen yield of 2.28 mol was achieved while keeping carbon monoxide formation at a minimal 0.12 % under the optimized conditions of 275 °C, a S/C ratio of 2, and a GHSV of 14,500 hr<sup>−1</sup> for CGZA catalyst. The developed model was validated through experimental trials, demonstrating strong agreement between predicted and observed values. Additionally, catalyst characterization using techniques such as XRD, BET, Raman, SEM-EDX, TEM, TGA, and XPS confirmed structural and surface modifications contributing to catalytic performance. The study highlighted the effectiveness of RSM-BBD in catalyst optimization, offering a systematic and cost-effective approach to advancing hydrogen production technologies. Moreover, the Ga-modified Cu-based catalysts showed highly promising results for efficient and stable hydrogen production via MSR, with improved resistance to coke formation and deactivation.</div></div>","PeriodicalId":17287,"journal":{"name":"Journal of The Energy Institute","volume":"121 ","pages":"Article 102155"},"PeriodicalIF":5.6,"publicationDate":"2025-05-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144115474","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
Superior stability of Ca-La co-doped Ni/BN catalyst for biogas reforming to methanol syngas Ca-La共掺Ni/BN催化剂在沼气重整制甲醇合成气中的优越稳定性
IF 5.6 2区 工程技术
Journal of The Energy Institute Pub Date : 2025-05-16 DOI: 10.1016/j.joei.2025.102154
Zuhao Li , Zetao Huang , Bing Han , Yongyue Wang , Zhige Zhang , Tao Tan , Jun Xie , Yong Chen
{"title":"Superior stability of Ca-La co-doped Ni/BN catalyst for biogas reforming to methanol syngas","authors":"Zuhao Li ,&nbsp;Zetao Huang ,&nbsp;Bing Han ,&nbsp;Yongyue Wang ,&nbsp;Zhige Zhang ,&nbsp;Tao Tan ,&nbsp;Jun Xie ,&nbsp;Yong Chen","doi":"10.1016/j.joei.2025.102154","DOIUrl":"10.1016/j.joei.2025.102154","url":null,"abstract":"<div><div>Ni-based catalysts are often easily deactivated during biogas reforming due to sintering, carbon deposition and other reasons. In this study, Ni was used as the active component and BN was used as the carrier to explore the doping of Ca, Ce and La to enhance the basicity of the catalyst. Ca, Ce and La can form Ca<sub>2</sub>BO<sub>4</sub>, CeBO<sub>3</sub>, LaBO<sub>3</sub> and the like with the carrier BN while improving the dispersibility of the active components. The co-doping of Ca and La not only forms gradient alkaline sites, but also improves the interaction between the active components and the carrier, promotes the adsorption of CO<sub>2</sub> and carbon deposition activation, and improves the thermal stability of the catalyst. In addition, the effects of doping La and co-doping CaLa on the activity and stability of the catalyst were compared. Characterization results such as XRD, XPS, TG, TEM, Raman, H<sub>2</sub>-TPR and CO<sub>2</sub>-TPD show that NiCaLaCeBN has more alkaline adsorption sites and stronger thermal stability than NiLaCeBN. Under the conditions of reaction temperature of 800 °C, WHSV = 31,310 mLg<sub>Cat</sub><sup>−1</sup>h<sup>−1</sup>, CH<sub>4</sub>:CO<sub>2</sub>:N<sub>2</sub>:H<sub>2</sub>O molar ratio of 3:2:1:2, the conversion rate of NiCaLaCeBN catalyst is about 95 % (CH<sub>4</sub>), 54 % (CO<sub>2</sub>), and the product H<sub>2</sub>/CO ratio is close to 2. After continuous operation for 200 h, it still maintains excellent activity and stability.</div></div>","PeriodicalId":17287,"journal":{"name":"Journal of The Energy Institute","volume":"121 ","pages":"Article 102154"},"PeriodicalIF":5.6,"publicationDate":"2025-05-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144108250","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
Highly selective catalytic transfer hydrodeoxygenation of lignin-derived phenols over carbon-encapsulated cobalt catalyst 木质素衍生酚在碳包覆钴催化剂上的高选择性催化转移加氢脱氧
IF 5.6 2区 工程技术
Journal of The Energy Institute Pub Date : 2025-05-16 DOI: 10.1016/j.joei.2025.102153
Hui Li , Peng Liu , Fei Ge , Wenlin Xu , Minghao Zhou
{"title":"Highly selective catalytic transfer hydrodeoxygenation of lignin-derived phenols over carbon-encapsulated cobalt catalyst","authors":"Hui Li ,&nbsp;Peng Liu ,&nbsp;Fei Ge ,&nbsp;Wenlin Xu ,&nbsp;Minghao Zhou","doi":"10.1016/j.joei.2025.102153","DOIUrl":"10.1016/j.joei.2025.102153","url":null,"abstract":"<div><div>The catalytic transfer hydrodeoxygenation (CTHDO) technology of lignin-derived bio-oil is a very promising bio-oil conversion technology. However, the preparation of highly active and stable catalysts remains a major challenge. Carbon-coated metal nanoparticle catalysts can effectively solve the problems of catalyst deactivation and high-temperature metal leaching. In this work, a series of MOF-derived carbon-coated Co-based catalysts were designed via a simple solvothermal method using terephthalic acid as organic ligands, which were applied for the CTHDO reaction of guaiacol using isopropanol as H-donor. Among them, Co/C-2-500 had the best catalytic performance for the conversion of lignin-derived phenol to cyclohexanol. Under the optimal conditions of 180 °C, 0.5 MPa N<sub>2</sub>, and 3 h, the conversion rate of guaiacol can reach 100 %, and the yield of cyclohexanol can reach 96.8 %. Mechanism research showed that the phenol generated from the demethoxylation of guaiacol was a key intermediate, which further underwent the hydrogenation of aromatic ring to form cyclohexanol. Based on the various characterizations, it can be considered that the high catalytic activity was due to the synergistic effect of the metallic Co<sup>0</sup> active sites and the acid sites. This research could provide some insights for the catalytic transfer hydrodeoxygenation of lignin and its derivatives.</div></div>","PeriodicalId":17287,"journal":{"name":"Journal of The Energy Institute","volume":"121 ","pages":"Article 102153"},"PeriodicalIF":5.6,"publicationDate":"2025-05-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144090634","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
Synergistic reduction of PM and NOx in different preheating co-firing modes of coal and biomass 煤与生物质不同预热共烧方式下PM和NOx的协同降低
IF 5.6 2区 工程技术
Journal of The Energy Institute Pub Date : 2025-05-16 DOI: 10.1016/j.joei.2025.102151
Ying Yu , Liang Xu , Yanqing Niu
{"title":"Synergistic reduction of PM and NOx in different preheating co-firing modes of coal and biomass","authors":"Ying Yu ,&nbsp;Liang Xu ,&nbsp;Yanqing Niu","doi":"10.1016/j.joei.2025.102151","DOIUrl":"10.1016/j.joei.2025.102151","url":null,"abstract":"<div><div>To achieve a deep-source reduction in particulate matter (PM) and nitrogen oxide (NO<em>x</em>) emissions, this study, for the first time, applied preheating technology to different co-firing modes of coal and biomass, namely fuel staging, biomass reburning, and air staging. Experiments were conducted on a two-stage drop-tube furnace system with a layout adjusted to fit different combustion modes. Preheating evidently reduced PM<sub>1</sub>, PM<sub>1–10</sub>, and NO<em>x</em> emissions during the single-firing of Huangling coal (HL), wheat straw (WS), or sawdust (SD). While PM<sub>1–10</sub> emissions showed an increasing linear relationship with the ash content of fuels, the reduction rates of PM<sub>1</sub> and NO<em>x</em> emissions were directly proportional to the volatile content. Furthermore, PM<sub>1</sub>, PM<sub>1–10</sub>, and NO<em>x</em> emissions in the preheating co-firing of SD with HL were lower than those in the preheating single-firing of HL, regardless of being coupled with fuel staging. Compared with the simultaneous feeding of HL and SD, when SD was fed first, the reduction rate of PM<sub>1</sub> emissions increased, whereas that of PM<sub>1–10</sub> and NO<em>x</em> emissions decreased. In contrast, when HL was fed first, the reduction rate of PM<sub>1</sub> emissions decreased, whereas that of NO<em>x</em> emissions increased. More interestingly, compared with the conventional biomass reburning mode, the mode of coal preheating biomass reburning reduced PM<sub>1</sub>, PM<sub>1–10</sub>, and NO<em>x</em> emissions by 13.23 %, 9.09 %, and 25.86 %, respectively, and its coupling with air staging reduced NO<em>x</em> emissions to 96 mg/m<sup>3</sup>.</div></div>","PeriodicalId":17287,"journal":{"name":"Journal of The Energy Institute","volume":"121 ","pages":"Article 102151"},"PeriodicalIF":5.6,"publicationDate":"2025-05-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144108248","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
Methane/ammonia co-pyrolysis interaction and hydrogen generation mechanisms: A molecular dynamics study 甲烷/氨共热解相互作用及产氢机理:分子动力学研究
IF 5.6 2区 工程技术
Journal of The Energy Institute Pub Date : 2025-05-14 DOI: 10.1016/j.joei.2025.102150
Yu Huang , Ziyi Ding , Wen Xiong , Mingyan Qin , Fei Peng
{"title":"Methane/ammonia co-pyrolysis interaction and hydrogen generation mechanisms: A molecular dynamics study","authors":"Yu Huang ,&nbsp;Ziyi Ding ,&nbsp;Wen Xiong ,&nbsp;Mingyan Qin ,&nbsp;Fei Peng","doi":"10.1016/j.joei.2025.102150","DOIUrl":"10.1016/j.joei.2025.102150","url":null,"abstract":"<div><div>Ammonia replacing part of methane can significantly reduce CO<sub>2</sub> emission during their co-combustion. Pyrolysis is the vital stage of co-combustion, profoundly affects the combustion characteristics of methane/ammonia mixtures. In this study, the reactive molecular dynamics (ReaxFF MD) method was used to study methane pyrolysis, ammonia pyrolysis, and methane/ammonia co-pyrolysis. Firstly, by comparing the reaction rates of methane and ammonia at different temperatures and ammonia blending ratios, it was found that increasing the temperature and ammonia blending ratio both promote methane pyrolysis. In addition, analyzing the activation energies of methane/ammonia co-pyrolysis and methane and ammonia pyrolysis separately, it was found that ammonia has a promoting effect on methane pyrolysis. Then, by comparing the changes in the amount of hydrogen under different conditions, it was found that methane/ammonia co-pyrolysis generated more hydrogen. Furthermore, the hydrogen atoms in the hydrogen gas were traced using atomic labeling method. The results showed that the reason for the increase in hydrogen could be divided into two parts: the first 500ps were mainly attributed to the interaction between methane and ammonia, generating more coupled hydrogen, while the last 500ps were dominated by the promoting effect of ammonia gas on methane pyrolysis, and both reasons jointly promoted the generation of hydrogen. Finally, the pathways of hydrogen generation during methane/ammonia co-pyrolysis were analyzed, and it was found that NH<sub>3</sub> + H → NH<sub>2</sub> + H<sub>2</sub> and CH<sub>4</sub> + H → CH<sub>3</sub> + H<sub>2</sub> were the main pathways of hydrogen generation during methane/ammonia co-pyrolysis.</div></div>","PeriodicalId":17287,"journal":{"name":"Journal of The Energy Institute","volume":"121 ","pages":"Article 102150"},"PeriodicalIF":5.6,"publicationDate":"2025-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144070987","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
Microscopic insights into the methanol oxidation mechanism in high-temperature supercritical water 高温超临界水中甲醇氧化机理的微观研究
IF 5.6 2区 工程技术
Journal of The Energy Institute Pub Date : 2025-05-14 DOI: 10.1016/j.joei.2025.102136
Kaiqi Zhang , Xiao Ma , Yi Liu , Shijin Shuai
{"title":"Microscopic insights into the methanol oxidation mechanism in high-temperature supercritical water","authors":"Kaiqi Zhang ,&nbsp;Xiao Ma ,&nbsp;Yi Liu ,&nbsp;Shijin Shuai","doi":"10.1016/j.joei.2025.102136","DOIUrl":"10.1016/j.joei.2025.102136","url":null,"abstract":"<div><div>Although the methanol oxidation process in supercritical water has been studied in some previous experiments, the methanol oxidation rate is sensitive to the supercritical water concentration, and its influence on the methanol oxidation mechanism remains unclear. Moreover, while the presence of formic acid intermediate (HCOOH) has been reported, its detailed conversion pathways are still poorly understood, and experimental detection of such transient intermediates is difficult. To address the above shortcomings, this study employed reactive molecular dynamics simulations to explore the effects of supercritical water and oxygen concentrations on the methanol oxidation mechanism at the microscale, focusing on the conversion pathways of formic acid. The reaction rate constants and activation energies for the initial methanol oxidation were calculated using first-order kinetics theory to validate the accuracy of the CHO-S22 force field used. Adding supercritical water could decrease the activation energy of initial methanol oxidation and increase the reactivity. The evolution of various species under different ambient conditions was discussed. The results suggested that increasing water concentration could promote OH/H<sub>2</sub> production, enhance formaldehyde intermediate consumption, and inhibit CO production. The main methanol oxidation pathways were analyzed in detail. The simulations captured another important methanol supercritical water oxidation route involving formic acid: CH<sub>3</sub>OH → CH<sub>2</sub>OH/CH<sub>3</sub>O → CH<sub>2</sub>O → HCOOH → HCOO→ CO<sub>2</sub>. Formic acid can be further oxidized to HCOO/COOH, but HCOO is predominant. HCOO was converted to CO<sub>2</sub> mainly by pyrolysis and reacting with OH, while COOH can be interconverted with CO. The reactions of formic acid, HCOO/COOH, HCO, and CO intermediates with OH were enhanced with increasing water concentration under stoichiometric conditions. Increasing oxygen concentration could promote the conversion of methanol to formaldehyde via O<sub>2</sub> and HO<sub>2</sub> but may inhibit the conversion of formic acid through OH radicals to HCOO/COOH. This study provides new insights into the reaction network of methanol oxidation in supercritical water from a microcosmic perspective.</div></div>","PeriodicalId":17287,"journal":{"name":"Journal of The Energy Institute","volume":"121 ","pages":"Article 102136"},"PeriodicalIF":5.6,"publicationDate":"2025-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144169503","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 active energy intervention timing on combustion and emissions in high-compression-ratio natural gas/diesel dual-fuel engines 主动能量干预时机对高压缩比天然气/柴油双燃料发动机燃烧和排放的影响
IF 5.6 2区 工程技术
Journal of The Energy Institute Pub Date : 2025-05-14 DOI: 10.1016/j.joei.2025.102135
Qingyang Ma, Jiayong Wang, Shouying Jin, Minshuo Shi
{"title":"Effects of active energy intervention timing on combustion and emissions in high-compression-ratio natural gas/diesel dual-fuel engines","authors":"Qingyang Ma,&nbsp;Jiayong Wang,&nbsp;Shouying Jin,&nbsp;Minshuo Shi","doi":"10.1016/j.joei.2025.102135","DOIUrl":"10.1016/j.joei.2025.102135","url":null,"abstract":"<div><div>Natural gas/diesel dual-fuel engines demonstrate superior thermal efficiency and emissions performance, with increased compression ratios serving as a key strategy for further enhancing efficiency. Within high compression ratio systems, the timing of active energy intervention plays a critical role in shaping the combustion process. Using a combination of experimental and simulation methods, this study investigates the effects of varying active energy intervention timings on the combustion and emissions characteristics of dual-fuel engines. The findings reveal that optimal timing is essential for maintaining engine efficiency, power output, and operational stability. Deviations from the optimal timing—either too early or too late—detrimentally impact engine performance. Under the tested conditions, an intervention timing of −15°CA ATDC achieves the highest thermal efficiency and an ideal combustion phase distribution. Furthermore, the timing significantly influences the formation, reaction rates, and spatial distribution of key free radicals, including OH, CH<sub>2</sub>O, and H<sub>2</sub>O<sub>2</sub>. The formation of NOx, HC and CO emissions is strongly influenced by in-cylinder temperature and, at the microscopic level, is governed by the cumulative evolution of various reactive radical species. These results underscore the importance of regulating free radical dynamics through precise timing to achieve both high thermal efficiency and low emissions.</div></div>","PeriodicalId":17287,"journal":{"name":"Journal of The Energy Institute","volume":"121 ","pages":"Article 102135"},"PeriodicalIF":5.6,"publicationDate":"2025-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144083635","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
Plasma-catalytic CO2 hydrogenation over Cu-ZnO/Al2O3 foam ceramic catalysts Cu-ZnO/Al2O3泡沫陶瓷催化剂上等离子体催化CO2加氢
IF 5.6 2区 工程技术
Journal of The Energy Institute Pub Date : 2025-05-11 DOI: 10.1016/j.joei.2025.102134
Danhua Mei , Quanli Jin , Shiyun Liu , Jiyang Wang , Zhi Fang , Xin Tu
{"title":"Plasma-catalytic CO2 hydrogenation over Cu-ZnO/Al2O3 foam ceramic catalysts","authors":"Danhua Mei ,&nbsp;Quanli Jin ,&nbsp;Shiyun Liu ,&nbsp;Jiyang Wang ,&nbsp;Zhi Fang ,&nbsp;Xin Tu","doi":"10.1016/j.joei.2025.102134","DOIUrl":"10.1016/j.joei.2025.102134","url":null,"abstract":"<div><div>CO<sub>2</sub> hydrogenation using plasma catalysis is a promising approach for CO<sub>2</sub> conversion and utilization under mild conditions. In this study, a parallel-plate dielectric barrier discharge (DBD) reactor packed with Cu-ZnO/Al<sub>2</sub>O<sub>3</sub> foam ceramic catalysts (CZAxy, where xy denotes the CuO-to-ZnO mass ratio x:y) was developed for plasma-catalytic CO<sub>2</sub> hydrogenation. The results demonstrate that the incorporation of ZnO in the CZAxy catalysts created a synergistic interaction at the Cu-ZnO interface. An optimal CuO-to-ZnO mass ratio of 2:1 was identified in the CZA21 catalyst, which exhibited the highest specific surface area, the strongest Cu-ZnO interaction, and the greatest CO<sub>2</sub> adsorption capacity. These enhanced catalyst properties contributed to improved gas conversion, with the highest CO<sub>2</sub> and H<sub>2</sub> conversions reaching 22.4% and 15.5%, respectively, using the CZA21 catalyst. The presence of the CZAxy catalysts suppressed the formation of CO while promoting the generation of liquid products, particularly alcohols such as methanol and ethanol. The CZA21 catalyst achieved the highest selectivities for methanol (20.9%) and ethanol (3.6%), while the selectivity of the primary gaseous product, CO, was reduced to 68.5%. The CZAxy catalysts demonstrated high stability during the reaction and enhanced energy yields for both gas conversion and product generation, with the CZA21 catalyst exhibiting the best performance.</div></div>","PeriodicalId":17287,"journal":{"name":"Journal of The Energy Institute","volume":"121 ","pages":"Article 102134"},"PeriodicalIF":5.6,"publicationDate":"2025-05-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144090631","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
Detailed molecular dynamic study on benzene decomposition and soot formation over Fe2O3(0 0 1) surface under external electric field (EEF) during chemical looping gasification 电场作用下Fe2O3(0 0 1)表面苯分解及烟尘形成的分子动力学研究
IF 5.6 2区 工程技术
Journal of The Energy Institute Pub Date : 2025-05-10 DOI: 10.1016/j.joei.2025.102137
Siwen Zhang, Shanhui Zhao, Haiming Gu
{"title":"Detailed molecular dynamic study on benzene decomposition and soot formation over Fe2O3(0 0 1) surface under external electric field (EEF) during chemical looping gasification","authors":"Siwen Zhang,&nbsp;Shanhui Zhao,&nbsp;Haiming Gu","doi":"10.1016/j.joei.2025.102137","DOIUrl":"10.1016/j.joei.2025.102137","url":null,"abstract":"<div><div>Tar is an obstacle for biomass gasification industrialization. Tar catalytic decomposition over iron-based oxygen carrier under external electric field (EEF) was firstly studied using molecular dynamic method in this work. The results indicate that significant polymerization occurs during the pyrolysis of benzene, leading to the formation of large-molecular PAHs and soot. DFT calculation proves that EFF reduces that band gap of benzene from 0.24262 (without EEF) to 0.05755 (EFF = X+0.04a.u.), which indicates that intensive EEF will active benzene molecule largely by changing the polarization and the polarity. ReaxFF MD modeling results show that intensive EEF (0.5 V/Å and 1 V/Å) could inhibit to formation of soot as well as enhance the decomposition rate of benzene. EEF inhibits the polymerization reaction of benzene, and more small molecules (mainly hydrocarbons) are produced, in which hydrogen yield is inhibited. Fe<sub>2</sub>O<sub>3</sub>(0 0 1) surface could active benzene molecule by adsorbing hydrogen atom to form C<sub>6</sub>H<sub>5</sub>. At 2000K, the conversion rate of benzene reaches 86.8 % at 400ps in the presence of Fe<sub>2</sub>O<sub>3</sub>. EEF also affects the catalytic cracking of benzene. When the electric field intensity is 0.3 V/Å, the yield of CO is improved by 61.5 % compared with the pyrolysis without electric field. The combination of Fe<sub>2</sub>O<sub>3</sub>(0 0 1) and EEF could achieve high-efficient tar removal during chemical looping gasification of biomass.</div></div>","PeriodicalId":17287,"journal":{"name":"Journal of The Energy Institute","volume":"121 ","pages":"Article 102137"},"PeriodicalIF":5.6,"publicationDate":"2025-05-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143937380","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
Evolutionary behavior of bed materials in oxygen Carrier–Aided combustion of biomass 氧载体助燃生物质床层物质的演化行为
IF 5.6 2区 工程技术
Journal of The Energy Institute Pub Date : 2025-05-08 DOI: 10.1016/j.joei.2025.102124
Ma Jinchen, Mi Yingjie, Zhao Haibo
{"title":"Evolutionary behavior of bed materials in oxygen Carrier–Aided combustion of biomass","authors":"Ma Jinchen,&nbsp;Mi Yingjie,&nbsp;Zhao Haibo","doi":"10.1016/j.joei.2025.102124","DOIUrl":"10.1016/j.joei.2025.102124","url":null,"abstract":"<div><div>The application of oxygen carrier–aided combustion (OCAC), referring to partial or complete substitution of conventional inert bed materials with oxygen carriers (OCs), in a circulating fluidized bed (CFB) offers advantages such as uniform distribution of temperature and oxygen (lattice and gaseous), potentially decreasing CO, CH<sub>4</sub>, and NO emissions in flue gas. In this study, pine wood chips were employed as the fuel source, while natural hematite was utilized as the OC. The effects of OC proportion (<em>Φ</em> = 25 %, 50 %, 75 %, and 100 %) and air-to-fuel ratio (<em>λ</em> = 1.0 and 1.1) on OCAC performance were evaluated in a 0.5 kW<sub>th</sub> fluidized bed reactor operated for 30 h. The effects of lattice oxygen (provided by OCs) and gaseous oxygen (in the air) on CO<sub>2</sub> yield and combustion efficiency were assessed. The results indicated that the inclusion of OCs significantly decreased CO, CH<sub>4</sub>, and NO emissions, with CO and CH<sub>4</sub> emissions declining by 55.59 % ± 5.32 % and 55.98 % ± 5.96 % respectively, at <em>λ</em> = 1.0, and NO conversion declining from 1.9 % ± 0.18 % (100 wt% SiO<sub>2</sub>) to 0.89 % ± 0.09 % (50 wt% Fe<sub>2</sub>O<sub>3</sub>). The highest CO<sub>2</sub> gas yield (89.45 % ± 1.05 %) and combustion efficiency (82.98 % ± 1.22 %) were achieved at <em>λ</em> = 1.1 and <em>Φ</em> = 75 %. Notably, OCAC performance gradually diminished with increased operating time of the CFB boiler, which was attributed to the detrimental effect of biomass ash. The used OC was entirely encased within biomass ash, creating an ash shell structure that blocked OC particle pores and negatively affected gas–solid contact.</div></div>","PeriodicalId":17287,"journal":{"name":"Journal of The Energy Institute","volume":"121 ","pages":"Article 102124"},"PeriodicalIF":5.6,"publicationDate":"2025-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143937381","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}
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