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Experimental and numerical study on establishment, fuel-N conversion, and heat transfer of swirl, non-premixed MILD, and premixed MILD combustion 关于漩涡燃烧、非预混合 MILD 燃烧和预混合 MILD 燃烧的建立、燃料-N 转化和传热的实验与数值研究
IF 6.7 1区 工程技术
Fuel Pub Date : 2024-11-16 DOI: 10.1016/j.fuel.2024.133719
Shunta Xu , Chengxin Dou , Liyang Xi , Songjie Tian , Weijie Li , Hao Liu
{"title":"Experimental and numerical study on establishment, fuel-N conversion, and heat transfer of swirl, non-premixed MILD, and premixed MILD combustion","authors":"Shunta Xu , Chengxin Dou , Liyang Xi , Songjie Tian , Weijie Li , Hao Liu","doi":"10.1016/j.fuel.2024.133719","DOIUrl":"10.1016/j.fuel.2024.133719","url":null,"abstract":"<div><div>Moderate or intense low-oxygen dilution (MILD) combustion has become much more attractive due to its advantage of low NO<sub>x</sub> emissions. This paper undertakes a combined experimental and numerical study to examine the behaviors of establishment, fuel-N conversion, and heat transfer of swirl, non-premixed MILD, and premixed MILD combustion with non-preheated air in a 20-kW laboratory-scale furnace. In particular, the threshold wall temperature for achieving non-preheated CH<sub>4</sub>/air MILD combustion in the non-premixed and premixed fuel/air jet modes is experimentally obtained. In swirl, non-premixed MILD, and premixed MILD combustion, fuel-NO emission is measured over a wide range of NH<sub>3</sub> mole fractions in the fuel (<span><math><msub><mi>X</mi><msub><mtext>NH</mtext><mtext>3</mtext></msub></msub></math></span>) from 0 to 3 % and fuel–air equivalence ratios (<em>φ</em>) from 0.8 to 1.2 when burning NH<sub>3</sub>-doped CH<sub>4</sub>; meanwhile, their difference in the fuel-N conversion mechanism is numerically revealed, especially from fuel-lean to fuel-rich conditions. The characteristics of energy balance and heat transfer in swirl, non-premixed MILD, and premixed MILD combustion are further comparatively analyzed. Results show that, the threshold wall temperature for forming non-preheated MILD combustion is reduced from ∼ 915 to ∼ 825 K when the non-premixed mode is changed to the premixed mode. Compared to swirl combustion, MILD combustion can reduce fuel-NO emissions by over 25 %. Interestingly, in MILD combustion, the non-premixed mode shows lower NO emissions under fuel-lean conditions due to less NO formation via <span><math><msub><mi>NH</mi><mn>3</mn></msub><mover><mo>→</mo><mrow><mo>+</mo><mi>OH</mi><mo>,</mo><mi>H</mi><mo>,</mo><mi>O</mi></mrow></mover><msub><mi>NH</mi><mn>2</mn></msub><mover><mo>→</mo><mrow><mo>+</mo><mi>O</mi></mrow></mover><mi>HNO</mi><mover><mo>→</mo><mrow><mo>+</mo><msub><mrow><mi>H</mi><mo>,</mo><mi>OH</mi><mo>,</mo><mi>O</mi><mo>,</mo><mi>O</mi></mrow><mn>2</mn></msub></mrow></mover><mi>NO</mi></math></span>, whereas NO emissions are lower in the premixed mode under reducing conditions as a result of less NO formation via HNO + H/OH → NO and more NO reduction via conversion of NO to NO<sub>2</sub>. Moreover, fuel-NO reduction, which proceeds mainly by reburning and selective non-catalytic reduction (SNCR) via <span><math><mi>NO</mi><mover><mo>→</mo><mrow><mo>+</mo><msub><mi>CH</mi><mrow><mi>i</mi><mo>=</mo><mn>0</mn><mo>-</mo><mn>3</mn></mrow></msub><mspace></mspace><mi>or</mi><mspace></mspace><mi>HCCO</mi></mrow></mover><mrow><mo>(</mo><mi>CN</mi><mo>/</mo><mi>HCNO</mi><mo>→</mo><mo>)</mo></mrow><mi>HCN</mi><mo>→</mo><mo>⋯</mo><mo>→</mo><msub><mi>N</mi><mn>2</mn></msub></math></span>, <span><math><mi>NO</mi><mover><mo>→</mo><mrow><mo>+</mo><msub><mi>NH</mi><mn>2</mn></msub><mo>,</mo><mspace></mspace><mi>NH</mi><mo>,</mo><mspace></mspace><mi>N</mi></mrow></mover><msub><mi>N</mi><","PeriodicalId":325,"journal":{"name":"Fuel","volume":"382 ","pages":"Article 133719"},"PeriodicalIF":6.7,"publicationDate":"2024-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142654582","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
Rapid screening and experimental investigation of oxygen carriers for chemical looping oxidative dehydrogenation of ethane 用于乙烷化学循环氧化脱氢的氧载体的快速筛选和实验研究
IF 6.7 1区 工程技术
Fuel Pub Date : 2024-11-16 DOI: 10.1016/j.fuel.2024.133752
Kun Wang , Shuai Lin , Haoyang Wu , Guoyuan Liu
{"title":"Rapid screening and experimental investigation of oxygen carriers for chemical looping oxidative dehydrogenation of ethane","authors":"Kun Wang ,&nbsp;Shuai Lin ,&nbsp;Haoyang Wu ,&nbsp;Guoyuan Liu","doi":"10.1016/j.fuel.2024.133752","DOIUrl":"10.1016/j.fuel.2024.133752","url":null,"abstract":"<div><div>Chemical looping oxidative dehydrogenation of ethane (CLODHE) is a promising alternative to ethylene production. The key to this technology is the development of oxygen carriers. In this paper, a novel rapid screening strategy for perovskite oxygen carriers, based on machine learning and thermodynamics, is proposed. Dozens of thermodynamically feasible oxygen carriers were screened for the CLODHE process and three of them were selected for further experimental verification. Among the selected oxygen carriers, LaCuO<sub>3</sub> had the best performance. LaCuO<sub>3</sub> achieved an ethane conversion of 51.3 % and an ethylene selectivity of 93.93 % over 10 cycles at 750 °C and 18,000 ml·h<sup>-1</sup>·g<sup>-1</sup>, respectively. XPS patterns showed that the composition and content of oxygen remained almost unaltered before and after the cycling, which may be the reason for its stability. The decreased in Cu<sup>3+</sup> indicated it played a crucial role in oxidative dehydrogenation of ethane. SEM-EDS patterns showed that the oxygen carriers became agglomerated after cycling, leading to a slight reduction in reactivity. The proposed strategy is appropriate for binary to quaternary perovskites and can also be applied to other reactions, providing insights into material design and accelerating their development.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"382 ","pages":"Article 133752"},"PeriodicalIF":6.7,"publicationDate":"2024-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142654496","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
Visible light-driven photocatalytic biodiesel production using novel SnS2/Fly ash photocatalyst 利用新型 SnS2/Fly ash 光催化剂进行可见光驱动的光催化生物柴油生产
IF 6.7 1区 工程技术
Fuel Pub Date : 2024-11-16 DOI: 10.1016/j.fuel.2024.133615
Vishal Gadore, Soumya Ranjan Mishra, Md. Ahmaruzzaman
{"title":"Visible light-driven photocatalytic biodiesel production using novel SnS2/Fly ash photocatalyst","authors":"Vishal Gadore,&nbsp;Soumya Ranjan Mishra,&nbsp;Md. Ahmaruzzaman","doi":"10.1016/j.fuel.2024.133615","DOIUrl":"10.1016/j.fuel.2024.133615","url":null,"abstract":"<div><div>The exponential depletion of fossil fuels urges humankind to explore alternative energy sources for petroleum products. Biodiesel is a greener and environmentally friendly alternative to petroleum diesel and could be used in diesel engines. Fly ash is powdery waste produced in overabundance by coal combustion in thermal power plants. Scientists are continuously searching for ways to provide a new dimension to the utilization of fly ash for creating “Best out of Waste”. The current study elucidates the synthesis<!--> <!-->of a pioneering visible light active SnS<sub>2</sub>/Fly ash nanocomposite, emphasizing its photocatalytic activity<!--> <!-->in biodiesel production. Oleic acid was used as the test substrate since it is often found in several biodiesel feedstocks,<!--> <!-->such as waste soybean, waste frying, and palm oil. The optimization of the reaction conditions gives the highest biodiesel yield of 99.89 ± 0.10 % at photocatalyst loading of 3 wt%, methanol-to-oleic acid ratio of 8:1 at 338 K within 50 min light exposure. The reaction kinetics were observed to conform to a pseudo-first-order kinetic model, characterized by a rate constant of 0.1488 min<sup>−1</sup>, and the activation energy necessary for the photocatalytic esterification of oleic acid was 29.16 kJ/mol. The scavenging tests suggested that the excitation of electrons is crucial to initiate the photocatalytic reaction, and the mechanism of the esterification reaction was proposed. The synthesized SFA photocatalyst was very stable and reusable, maintaining efficiency across five successive esterification cycles with a biodiesel yield of 82.07 ± 1.12 %, indicating the potential of SFA nanocomposite to replace existing heterogeneous thermal catalysts for biodiesel production.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"382 ","pages":"Article 133615"},"PeriodicalIF":6.7,"publicationDate":"2024-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142654569","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
Anion pillar inserted MOF-74-Cu with customized pore environment for efficient purification of natural gas 具有定制孔隙环境的阴离子柱插入式 MOF-74-Cu,用于高效净化天然气
IF 6.7 1区 工程技术
Fuel Pub Date : 2024-11-16 DOI: 10.1016/j.fuel.2024.133678
Weiqiu Huang , Yankang Zhou , Xufei Li , Xinya Wang , Yuning Li , Fangrui Feng , Xinhan Chai , Jing Zhong
{"title":"Anion pillar inserted MOF-74-Cu with customized pore environment for efficient purification of natural gas","authors":"Weiqiu Huang ,&nbsp;Yankang Zhou ,&nbsp;Xufei Li ,&nbsp;Xinya Wang ,&nbsp;Yuning Li ,&nbsp;Fangrui Feng ,&nbsp;Xinhan Chai ,&nbsp;Jing Zhong","doi":"10.1016/j.fuel.2024.133678","DOIUrl":"10.1016/j.fuel.2024.133678","url":null,"abstract":"<div><div>Natural gas (NG), a kind of effective and clean low-carbon fossil energy, contains small amounts of non-CH<sub>4</sub> impurities (such as CO<sub>2</sub>, C<sub>2</sub>H<sub>6</sub> and C<sub>3</sub>H<sub>8</sub>) during extraction, which must be separated to improve the quality of NG and safeguard the security of transportation. However, the adsorptive separation technology based on traditional adsorbent always suffers from a trade-off effect, which is the balance of adsorption capacity and separation selectivity. Owing to the metal–organic framework-74 (MOF-74) with abundant open metal sites (OMSs), electronegative anion pillar inserted MOF-74-Cu composites with customized pore size/shape and chemistry were firstly prepared by grafting a series of functionalized anion pillars, including −F and −O. Therein, the sample M/TIFSIX<sub>1/8</sub> obtained from hexafluorotitanate (TIFSIX) anion exhibited optimal pore structure, showing excellent adsorption ability for CO<sub>2</sub>, C<sub>2</sub>H<sub>6</sub> and C<sub>3</sub>H<sub>8</sub> due to the generated host–guest interactions of F···C = O and F···H-C, respectively. And the uptake for C<sub>3</sub>H<sub>8</sub> (1.77 mmol·g<sup>−1</sup>, 5 kPa) is comparable to that of C<sub>2</sub>H<sub>6</sub> (1.81 mmol·g<sup>−1</sup>, 10 kPa), much higher than that of CH<sub>4</sub>. Meanwhile, the ideal adsorption solution theory selectivity (<em>S</em><sub>IAST</sub>) of C<sub>2</sub>H<sub>6</sub>/CH<sub>4</sub> (10: 90, v: v) and C<sub>3</sub>H<sub>8</sub>/CH<sub>4</sub> (5: 95, v: v) for M/TIFSIX<sub>1/8</sub> are 51 and 1969, surpassing that of pristine MOF-74-Cu and reported representative C<sub>2</sub>H<sub>6</sub>-/C<sub>3</sub>H<sub>8</sub>- selective MOFs. In addition, the adsorption breakthrough experiments for C<sub>2</sub>H<sub>6</sub>/CH<sub>4</sub>, C<sub>3</sub>H<sub>8</sub>/CH<sub>4</sub> and C<sub>3</sub>H<sub>8</sub>/C<sub>2</sub>H<sub>6</sub>/CH<sub>4</sub> mixtures further confirm the excellent separation ability and recyclability, demonstrating its great potential for the engineering application.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"382 ","pages":"Article 133678"},"PeriodicalIF":6.7,"publicationDate":"2024-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142654650","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
Enhanced stability and energy performance in energetic metal-organic frameworks enabled by dimensional isomerism 通过尺寸异构提高高能金属有机框架的稳定性和能量性能
IF 6.7 1区 工程技术
Fuel Pub Date : 2024-11-16 DOI: 10.1016/j.fuel.2024.133758
Jinya Zhang , Rui Zhang , Teng Fei , Jinxiong Cai , Qi Lai , Chunlin He , Siping Pang
{"title":"Enhanced stability and energy performance in energetic metal-organic frameworks enabled by dimensional isomerism","authors":"Jinya Zhang ,&nbsp;Rui Zhang ,&nbsp;Teng Fei ,&nbsp;Jinxiong Cai ,&nbsp;Qi Lai ,&nbsp;Chunlin He ,&nbsp;Siping Pang","doi":"10.1016/j.fuel.2024.133758","DOIUrl":"10.1016/j.fuel.2024.133758","url":null,"abstract":"<div><div>High-energy crystallographic frameworks present both opportunities and challenges. While isomerization is a key strategy in designing energetic molecules, its application in energetic metal–organic frameworks (<strong>EMOFs)</strong> is underexplored. Here, we report the first crystallization of framework dimensional isomers in <strong>EMOFs</strong>, self-assembled from the same building blocks. Using 4,4′-diamino-[3,3′-bi(1,2,4-oxadiazole)]-5,5′(4H,4′H)-dione (<strong>DABOD</strong>) as a ligand, two isomers of <strong>Ag(DABOD)ClO<sub>4</sub>-1</strong> with a 2D framework and <strong>Ag(DABOD)ClO<sub>4</sub>-2</strong> with a 1D framework were prepared, by altering the solution environment. Detailed structural analyses show that different coordination sites of organic linkers and different coordination modes of metal atoms result in forming framework structures with different dimensions. Notably, <strong>2D EMOF</strong> exhibits enhanced stability and energy performance compared to <strong>1D EMOF</strong>, breaking through the limitations of the traditional dimensionality enhancement strategy. Both <strong>EMOFs</strong> demonstrate good detonation properties and laser ignition capabilities, indicating promising applications. This study injects fresh blood into the development of energetic materials and provides an important reference for exploring structure–property relationships.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"382 ","pages":"Article 133758"},"PeriodicalIF":6.7,"publicationDate":"2024-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142654576","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 strategic approach for nanostructured Zn-based electrocatalyst for highly selective electrochemical conversion of CO2 to CO 将二氧化碳高选择性电化学转化为 CO 的纳米结构 Zn 基电催化剂的战略方法
IF 6.7 1区 工程技术
Fuel Pub Date : 2024-11-16 DOI: 10.1016/j.fuel.2024.133702
Rohini Subhash Kanase , Maheswari Arunachalam , Jyoti Badiger , Suzan Abdelfattah Sayed , Jonghoon Choi , Jun-Seok Ha , Soon Hyung Kang
{"title":"A strategic approach for nanostructured Zn-based electrocatalyst for highly selective electrochemical conversion of CO2 to CO","authors":"Rohini Subhash Kanase ,&nbsp;Maheswari Arunachalam ,&nbsp;Jyoti Badiger ,&nbsp;Suzan Abdelfattah Sayed ,&nbsp;Jonghoon Choi ,&nbsp;Jun-Seok Ha ,&nbsp;Soon Hyung Kang","doi":"10.1016/j.fuel.2024.133702","DOIUrl":"10.1016/j.fuel.2024.133702","url":null,"abstract":"<div><div>Electroreduction of carbon dioxide (CO<sub>2</sub>) directly facilitates the conversion of intermittent recycling into value-added chemicals and fuel, presenting a favorable strategy to resolve the energy and environmental crises caused by CO<sub>2</sub> emissions. Therefore, there is a necessity to develop highly active and selective emerging electrocatalysts to perform electrochemical CO<sub>2</sub> reduction (ECR) to carbon monoxide (CO). This work identifies a low-cost, earth-abundant, and non-toxic Zinc (Zn)-based electrocatalyst as a promising electrocatalyst for CO selectivity. Zn-based electrocatalysts were synthesized using a facile electrodeposition (ED) method in two different configurations: an <em>ex situ</em> cell and an in situ cell. The <em>ex situ</em> cell utilized a conventional three-electrode system, yielding an electrocatalyst referred to as Zn<sub>87</sub>. Conversely, the <em>in situ</em> cell employed a gas diffusion electrode (GDE), resulting in the formation of an electrocatalyst identified as ZnO<sub>52</sub>. Based on the phase quantification of the electrocatalysts from XRD analysis, the Zn electrocatalyst shows Zn (87 %) and ZnO (13 %). Whereas, the ZnO electrocatalyst shows the Zn (48 %) and ZnO (52 %). Thus, based on the predominant phase values, the electrocatalysts name, Zn as Zn<sub>87%</sub>, and ZnO as ZnO<sub>52%</sub> respectively, were adapted. Here, the ZnO<sub>52</sub> electrocatalysts, grown by the <em>in situ</em> cell, showed a large electroactive surface area, demonstrating more efficient ECR activity toward CO production with a Faradaic efficiency (FE<sub>CO</sub>) of 88.4 % at –0.87 V versus reversible hydrogen electrode (V<sub>RHE</sub>). However, the Zn<sub>87</sub> electrocatalyst, grown by the <em>ex situ</em> cell exhibited a FE<sub>CO</sub> of 65.6 % at –0.98 V<sub>RHE</sub> at an applied current density of 100 mA cm<sup>−2</sup>. Accordingly, the enhanced electrochemical activity of the ZnO<sub>52</sub> electrocatalyst can be attributed to the large surface area, which provides great adsorption capacity, and the predominant Zn<sup>2+</sup> create more active sites. Additionally, the Zn counterpart of the electrocatalyst, helps to stabilize ZnO state from converting ZnO to metallic Zn during the CO<sub>2</sub>R performance.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"382 ","pages":"Article 133702"},"PeriodicalIF":6.7,"publicationDate":"2024-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142654571","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
Interface engineering for improving photoelectrocatalytic performance of 2D/2D MXene@MoS2 for N2 reduction reaction: A theoretical insight 通过界面工程改善 2D/2D MXene@MoS2 在 N2 还原反应中的光电催化性能:理论见解
IF 6.7 1区 工程技术
Fuel Pub Date : 2024-11-16 DOI: 10.1016/j.fuel.2024.133704
Fengjuan Guo , Junwei Ma , Xiaoyan Deng , Hongtao Gao
{"title":"Interface engineering for improving photoelectrocatalytic performance of 2D/2D MXene@MoS2 for N2 reduction reaction: A theoretical insight","authors":"Fengjuan Guo ,&nbsp;Junwei Ma ,&nbsp;Xiaoyan Deng ,&nbsp;Hongtao Gao","doi":"10.1016/j.fuel.2024.133704","DOIUrl":"10.1016/j.fuel.2024.133704","url":null,"abstract":"<div><div>The photoelectrocatalytic nitrogen reduction reaction (NRR) often demonstrates significant catalytic performance due to the synergistic effect of photocatalysis and electrochemistry in synthesizing ammonia (NH<sub>3</sub>), providing a potential alternative to the traditional Haber-Bosch process. In this paper, we systematically investigated the NRR performance and mechanism of 25 different-ordered hydrophilic MXene composited hydrophobic 2H-MoS<sub>2</sub> monolayers constituting the 2D/2D heterojunctions as promising NRR photoelectrocatalysts by first-principles calculations based on density functional theory. The results identified that Cr<sub>3</sub>C<sub>2</sub>@MoS<sub>2</sub>, V<sub>2</sub>NbC<sub>2</sub>@MoS<sub>2</sub>, V<sub>2</sub>TaC<sub>2</sub>@MoS<sub>2</sub>, Cr<sub>2</sub>WC<sub>2</sub>@MoS<sub>2</sub>, Mo<sub>2</sub>NbC<sub>2</sub>@MoS<sub>2</sub>, and Mo<sub>2</sub>TaC<sub>2</sub>@MoS<sub>2</sub> are excellent catalysts with lower limiting potentials (−0.20 V, −0.29 V, −0.28 V, −0.23 V, −0.25 V, and −0.25 V, respectively), especially the Mo<sub>3</sub>C<sub>2</sub>@MoS<sub>2</sub> holds the remarkable catalytic activity with an ultra-low limiting potential of −0.13 V. This phenomenon may primarily be attributed to the efficient interface engineering and the photoelectric synergy effects. The hydrophilic MXene can directly donate H protons to the NRR, thereby shortening the transport pathway for H protons and accelerating the reaction kinetics. Under the action of the interfacial built-in electric field, photogenerated electrons are transferred from MoS<sub>2</sub> to MXene, offering an efficient electron transport route, and heightening electron transportability. Furthermore, we introduce the △G<sub>*NH2</sub> and △G<sub>*NNH</sub> as efficient descriptors to predict the NRR performance. Moreover, the DOS and charge density difference analysis reveal the electron “donation/back-donation” mechanism between N<sub>2</sub> molecules and transition atoms, which illustrates the activation effect of N<sub>2</sub> molecules. Furthermore, the work function plays a key role in tuning the energy barrier of the potential-determine step, thus affecting the catalytic properties of NRR. Finally, we verified the thermodynamic stability of heterojunctions using AIMD simulation. The modest initial potential, strong visible light absorbance, and exceptional stability endow the MXene@MoS<sub>2</sub> heterostructures with substantial promise as a photoelectrocatalyst for nitrogen fixation, thereby charting a viable course toward enhancing the sustainable synthesis of ammonia.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"382 ","pages":"Article 133704"},"PeriodicalIF":6.7,"publicationDate":"2024-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142654570","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
Synergistic enhancement of catalytic hydrodeoxygenation performance by oxygen vacancies and frustrated Lewis pairs 氧空位和受挫路易斯对协同提高催化加氢脱氧性能
IF 6.7 1区 工程技术
Fuel Pub Date : 2024-11-16 DOI: 10.1016/j.fuel.2024.133748
Qing-Qing Sun , Cong Liu , Guo-Qiang Zhang , Zhong-Qiu Liu , Mei-Ying Wang , Ai-Min Wang , Yujing Liu , Runpu Shen , Anguo Ying
{"title":"Synergistic enhancement of catalytic hydrodeoxygenation performance by oxygen vacancies and frustrated Lewis pairs","authors":"Qing-Qing Sun ,&nbsp;Cong Liu ,&nbsp;Guo-Qiang Zhang ,&nbsp;Zhong-Qiu Liu ,&nbsp;Mei-Ying Wang ,&nbsp;Ai-Min Wang ,&nbsp;Yujing Liu ,&nbsp;Runpu Shen ,&nbsp;Anguo Ying","doi":"10.1016/j.fuel.2024.133748","DOIUrl":"10.1016/j.fuel.2024.133748","url":null,"abstract":"<div><div>The catalytic hydrodeoxygenation (CHDO) of lignin into saturated cycloalkanes not only enhances the efficient utilization of lignin but also reduces reliance on high-density liquid fuels (HDLFs), given the importance of saturated cycloalkanes as key constituents of HDLFs. The main challenge in lignin CHDO towards HDLFs is efficiently removing oxygen-atom while maintaining high selectivity for the desired saturated cycloalkanes. Herein, we report for the first time the fabrication of a Ni/N<sub>0.8-</sub>CeO<sub>2</sub>-500 composite with abundant oxygen vacancies (OVs) and adjacent frustrated Lewis pairs (FLPs), achieved through the capping effect of ionic liquids. The FLPs of N/Ce<sup>3+</sup> within Ni/N<sub>0.8</sub>-CeO<sub>2</sub>-500, mediated by OVs, not only enhance the dispersion of Ni species but also effectively facilitate the conversion of H<sub>2</sub> into active hydrogen (H*) through relay catalysis involving the Ni species. This integration, combining the oxygen atom-specific recognition of OVs with the adjacent FLPs of N/Ce<sup>3+</sup> for the tandem generation of H*, significantly promotes the adsorption/cleavage of C<sub>ar/alk</sub>−O−C<sub>alk</sub> bonds, oxygen-atom removal, and hydrogenation of aromatic rings, ultimately catalyzing the one-step production of saturated cycloalkanes. The synergistic catalytic interplay results in a remarkable yield of saturated cycloalkanes (up to 88.2 wt%) during the CHDO of Kraft lignin, representing the highest reported value under similar conditions to date. A combination of diverse characterizations, experimental analyses, and kinetic studies collectively reinforces the notion that <em>in-situ</em> N-doping of CeO<sub>2</sub> increases the electron cloud density around Ce species, forming N-Ce<sup>δ+</sup> entities that, at high temperatures, create OVs and adjacent FLPs of N-Ce<sup>3+</sup>, collectively enhancing lignin CHDO to yield saturated cycloalkanes.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"382 ","pages":"Article 133748"},"PeriodicalIF":6.7,"publicationDate":"2024-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142654498","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
Bimetallic Ni/Fe functionalized, 3D printed, self-supporting catalytic-electrodes for CO2 reduction reaction 用于二氧化碳还原反应的双金属镍/铁功能化三维打印自支撑催化电极
IF 6.7 1区 工程技术
Fuel Pub Date : 2024-11-16 DOI: 10.1016/j.fuel.2024.133703
Jiangyu Sheng, Mingshu Gao, Na Zhao, Kai Zhao, Yaoan Shi, Wei Wang
{"title":"Bimetallic Ni/Fe functionalized, 3D printed, self-supporting catalytic-electrodes for CO2 reduction reaction","authors":"Jiangyu Sheng,&nbsp;Mingshu Gao,&nbsp;Na Zhao,&nbsp;Kai Zhao,&nbsp;Yaoan Shi,&nbsp;Wei Wang","doi":"10.1016/j.fuel.2024.133703","DOIUrl":"10.1016/j.fuel.2024.133703","url":null,"abstract":"<div><div>The development of advanced catalytic-electrodes, represents a highly valuable approach for converting CO<sub>2</sub> into high-value chemicals. Herein, 3D printing technology was utilized to establishing a bimetallic Ni/Fe functionalized, self-supporting catalytic-electrodes (3D-CE-NiFe) for CO<sub>2</sub> reduction reaction (CO<sub>2</sub>RR). Specifically, the photocurable ink is converted into electrode precursors through 3D printing, then carbonized and further modified with bimetallic Ni/Fe to form a series of catalytic electrode. As-obtained 3D-CE-NiFe exhibits good catalytic activity and stability in the CO<sub>2</sub>RR with the CO Faraday efficiency (FE<sub>CO</sub>) of 87.8% and Faraday retention rate (10 h) of 91.1%. This study offers a good approach to preparation of customized catalytic-electrode, would also provide a promising model for the development of advanced catalytic electrodes in future.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"382 ","pages":"Article 133703"},"PeriodicalIF":6.7,"publicationDate":"2024-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142654568","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
Solvent effects on the preparation of CuO-ZnO-ZrO2-Al2O3 catalyst by citrate complexing method for CO2 hydrogenation to methanol 柠檬酸盐络合法制备 CuO-ZnO-ZrO2-Al2O3 催化剂用于 CO2 加氢制甲醇的溶剂效应
IF 6.7 1区 工程技术
Fuel Pub Date : 2024-11-16 DOI: 10.1016/j.fuel.2024.133653
Xuan Ling, Guo Wang, Jian Han, Lei Wang, Jun Yu, Dongsen Mao
{"title":"Solvent effects on the preparation of CuO-ZnO-ZrO2-Al2O3 catalyst by citrate complexing method for CO2 hydrogenation to methanol","authors":"Xuan Ling,&nbsp;Guo Wang,&nbsp;Jian Han,&nbsp;Lei Wang,&nbsp;Jun Yu,&nbsp;Dongsen Mao","doi":"10.1016/j.fuel.2024.133653","DOIUrl":"10.1016/j.fuel.2024.133653","url":null,"abstract":"<div><div>CO<sub>2</sub> hydrogenation to methanol is one of the effective ways to achieve carbon neutrality, and copper-based catalysts are excellent catalysts for this reaction. However, the solvent effect is often overlooked when developing highly active and stable copper-based catalysts. In this study, the solvent effect of CuO-ZnO-ZrO<sub>2</sub>-Al<sub>2</sub>O<sub>3</sub> (CZZA) catalysts prepared by a citrate complexing method was investigated. It was found that ethanol as a solvent could significantly improve the catalytic performance of CZZA catalyst. The study highlights the role of ethanol in improving the dispersion of the active component Cu<sup>0</sup> and promoting the formation of oxygen vacancies, thereby improving the overall catalytic efficiency. The results of <em>in-situ</em> DRIFTS showed that the CZZA catalyst achieved CO<sub>2</sub> hydrogenation through the formate pathway and demonstrated that hydrogen overflow is crucial. The simple improvement method proposed in this work can effectively improve the dispersion of metal oxides and enhance the interaction between the active species Cu and metal oxides, providing a basis for the design of efficient catalysts for CO<sub>2</sub> hydrogenation to methanol.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"382 ","pages":"Article 133653"},"PeriodicalIF":6.7,"publicationDate":"2024-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142654575","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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