Fuel Processing Technology最新文献

{"title":"A simultaneous depolymerization and hydrodeoxygenation process to produce lignin-based jet fuel in continuous flow reactor","authors":"Adarsh Kumar ,&nbsp;David C. Bell ,&nbsp;Zhibin Yang ,&nbsp;Joshua Heyne ,&nbsp;Daniel M. Santosa ,&nbsp;Huamin Wang ,&nbsp;Peng Zuo ,&nbsp;Chongmin Wang ,&nbsp;Ashutosh Mittal ,&nbsp;Darryl P. Klein ,&nbsp;Michael J. Manto ,&nbsp;Xiaowen Chen ,&nbsp;Bin Yang","doi":"10.1016/j.fuproc.2024.108129","DOIUrl":"10.1016/j.fuproc.2024.108129","url":null,"abstract":"<div><p>Economical production of lignin-based jet fuel (LJF) can improve the sustainability of sustainable aviation fuels (SAFs) as well as can reduce the overall greenhouse gas emissions. However, the challenge lies in converting technical lignin polymer from biorefinery directly to jet fuel in a continuous operation. In this work, we demonstrate a simultaneous depolymerization and hydrodeoxygenation (SDHDO) process to produce lignin-based jet fuel from the alkali corn stover lignin (ACSL) using engineered Ru-HY-60-MI catalyst in a continuous flow reactor, for the first time. The maximum carbon yield of LJF of 17.9 wt% was obtained, and it comprised of 60.2 wt% monocycloalkanes, and 21.6 wt% polycycloalkanes. Catalyst characterization of Ru-HY-60-MI suggested there was no significant change in HY zeolite structure and its crystallinity after catalyst engineering. Catalyst characterizations performed post the SDHDO experiments indicate presence of carbon and K content in the catalyst. K content presence in the spent catalyst was due to K⁺ ion was exchanged between lignin solution and HY-60 while carbon presence validated the SDHDO chemistry on the catalyst surface. Tier α fuel property testing indicates that LJF production using SDHDO chemistry can produce SAF with high compatibility, good sealing properties, low emissions, and high energy density for aircraft.</p></div>","PeriodicalId":326,"journal":{"name":"Fuel Processing Technology","volume":"263 ","pages":"Article 108129"},"PeriodicalIF":7.2,"publicationDate":"2024-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0378382024000997/pdfft?md5=71effa12b8694059dffbf5723e7b3e5b&pid=1-s2.0-S0378382024000997-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142121713","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Crystal structure of asphaltene under mechanical stress of ball milling","authors":"Fahad Al-Ajmi,&nbsp;Jun Li","doi":"10.1016/j.fuproc.2024.108119","DOIUrl":"10.1016/j.fuproc.2024.108119","url":null,"abstract":"<div><p>This work aims to investigate the structural behaviour of asphaltene under mechanical stress using ball milling. Asphaltene samples were collected and separated from Kuwait export crude using n-heptane and subsequently ball milled for up to 24 h. X-ray diffraction was used to provide an insight into asphaltene macrostructure properties, which subsequently utilised to determine crystallite parameters. The results showed that the mechanical stress has a great influence on these structural parameters, with an increase of the aromatic sheet's inter-layer distance from 3.6 <span><math><mi>Å</mi></math></span> to 3.9 <span><math><mi>Å</mi></math></span>. While the height of stacked aromatic sheets per cluster and the number of stacked aromatic sheets per cluster decreased from 24.6 <span><math><mi>Å</mi></math></span> to 9.3 <span><math><mi>Å</mi></math></span> and 8 to 3.2, respectively. A significant increment in the aromaticity value was also observed after the ball milling experimentations, indicating mechanical stress induces cyclisation and aromatisation. The XRD profiles of the higher milling time samples reveals a high background intensity. This suggests a formation and/or increasing the proportion of highly disordered materials. In addition, the effects magnitude on asphaltene crystal parameters between the mechanical stress against heat stress was compared. The results showed core structural parameters are more sensitive to mechanical stress over heat stress.</p></div>","PeriodicalId":326,"journal":{"name":"Fuel Processing Technology","volume":"263 ","pages":"Article 108119"},"PeriodicalIF":7.2,"publicationDate":"2024-08-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0378382024000894/pdfft?md5=94d3a6fad0ee2066f67e34f67271b6cc&pid=1-s2.0-S0378382024000894-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142084229","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Multi-stage pretreatment of hydrothermal liquefaction biocrude oil as a precursor for sustainable aviation fuel production","authors":"Sabrina Summers ,&nbsp;Siyu Yang ,&nbsp;Zixin Wang ,&nbsp;Buchun Si ,&nbsp;Harshal Kawale ,&nbsp;Yuanhui Zhang","doi":"10.1016/j.fuproc.2024.108118","DOIUrl":"10.1016/j.fuproc.2024.108118","url":null,"abstract":"<div><p>A major challenge for upgrading hydrothermal liquefaction biocrude into sustainable aviation fuel is the presence of inorganic material. Unlike commercial crude oil or biofuel from energy crops, excessive amounts of contaminants such as salt, water, and ash in biocrude oil from hydrothermal liquefaction can cause catalyst deactivation during hydroprocessing, decreased distillation efficiency, and equipment fouling from alkali deposits. Therefore, efficient removal of these impurities in HTL biocrude oil is essential. This work investigated a novel 3-stage pretreatment process, removing water, salt, and ash without chemicals, to produce a HTL biocrude oil precursor suitable for hydroprocessing. The influence of water to oil (W:O) ratio, temperature, and time on desalting efficiency was determined. After pretreatment, 81% of salt was removed, reducing total salt content to &lt;0.1%. Improvements in elemental composition and physicochemical fuel properties were observed in biocrude oils from two feedstocks, with up to 39.8% decrease in oxygen content, 55% decrease in sulfur content, 22.2% decrease in nitrogen content, 9.86% increase in higher heating value, 73.4% decrease in total acid number, 99.9% decrease in viscosity, and 17.0% decrease in density. Compared with a single-step distillation as pretreatment, 3-stage pretreatment resulted in increased salt and heteroatom removal, improved heating value, and lower acidity. The precursor quality was viable for subsequential hydrotreating and other downstream refinery processes.</p></div>","PeriodicalId":326,"journal":{"name":"Fuel Processing Technology","volume":"263 ","pages":"Article 108118"},"PeriodicalIF":7.2,"publicationDate":"2024-08-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0378382024000882/pdfft?md5=d8dbf1e735667063703aa385c3e69a4a&pid=1-s2.0-S0378382024000882-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142077274","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Influence mechanism of emulsion collector on the flotation effect of coal gasification fine slag","authors":"Panpan Fan ,&nbsp;Wenwen Dai ,&nbsp;Xiaoting Fan ,&nbsp;Lianping Dong ,&nbsp;Jiancheng Wang ,&nbsp;Weiren Bao ,&nbsp;Liping Chang ,&nbsp;Minqiang Fan","doi":"10.1016/j.fuproc.2024.108120","DOIUrl":"10.1016/j.fuproc.2024.108120","url":null,"abstract":"<div><p>Coal gasification slag (CGS) presents significant challenge to the green and low-carbon development of the coal gasification industry due to its limited utilization restriction. In this study, cationic surfactant DTAB was used with kerosene to formulate an emulsion collector. The flotation results showed that, the increase in collector dosage could significantly improve the combustible recovery. At an optimal collector dosage of 10 kg/t, an increased DTAB ratio could significantly diminish the ash content of flotation concentrates and improve flotation precision. Through flotation dynamics experiments and fitting of the Fuerstenau upgrading curve, it confirmed that the entrainment of fine-grained particles with high ash content is the primary contributor to high ash content in flotation concentrates. Combined with FTIR spectroscopy, XPS and other analysis method, it validated that the surfactant effectively reduced the dispersed particle size of the agent, the increased contact angle of RC surface also improved hydrophobicity and improved particles hydrophobic agglomeration strength. Molecular dynamics simulation further illuminated that the surfactant covered part of the hydrophilic sites on the residue carbon (RC) surface and influenced the electrostatic interaction. The research results have important theoretical significance for perfecting the flotation theory of CGFS.</p></div>","PeriodicalId":326,"journal":{"name":"Fuel Processing Technology","volume":"263 ","pages":"Article 108120"},"PeriodicalIF":7.2,"publicationDate":"2024-08-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0378382024000900/pdfft?md5=521bcc3280777a660ab0d05f05bd03a4&pid=1-s2.0-S0378382024000900-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142044583","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Highly effective Pt-Pd/ZSM-22 catalysts prepared by the room temperature electron reduction method for the n-hexadecane hydroisomerization","authors":"Huiyan Li ,&nbsp;Kaihang Sun ,&nbsp;Shuxiang Xiong ,&nbsp;Wei Wang ,&nbsp;Wei Wu","doi":"10.1016/j.fuproc.2024.108117","DOIUrl":"10.1016/j.fuproc.2024.108117","url":null,"abstract":"<div><p>The development of highly effective bifunctional catalysts for <em>n</em>-hexadecane hydroisomerization is still essential to produce second-generation biodiesel. Herein, a Pt-Pd/ZSM-22-G (abbreviated as Pt-Pd/Z22-G) bimetallic catalyst was prepared by employing a room temperature electron reduction (RTER) method with glow discharge as the electron source. As a contrast, a series of Pt/Z22-H, Pd/Z22-H and Pt-Pd/Z22-H catalysts were prepared by the conventional hydrogen reduction method. The Pt-Pd/Z22-G catalyst reveals more exposed metal sites, larger C_Me/C_H+ values and an enhanced distribution of Pt-Pd(111) facets compared with the Pt/Z22-H, Pd/Z22-H and Pt-Pd/Z22-H catalysts. These modifications are originated from the stronger electron interactions and the smaller metal nanoparticles because of the effects of highly energetic reducing electrons. The <em>n</em>-hexadecane hydroisomerization results show that the <em>iso-</em>hexadecane yield over the Pt-Pd/Z22-G catalyst is 82.9%, which is the highest among four investigated catalysts in this work. This phenomenon occurs because more exposed Pt-Pd(111) facets and larger C_Me/C_H+ ratios are beneficial for the adsorption and hydrogenation of <em>iso-</em>alkene intermediates at metal sites to increase the <em>iso</em>-alkanes yield based on density functional theory (DFT) calculations. Furthermore, the <em>iso</em>-alkanes yield over the Pt-Pd/Z22-G catalyst also keeps steady after long-term tests for 120 h because of the limited metal aggregation and carbon deposition.</p></div>","PeriodicalId":326,"journal":{"name":"Fuel Processing Technology","volume":"262 ","pages":"Article 108117"},"PeriodicalIF":7.2,"publicationDate":"2024-08-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0378382024000870/pdfft?md5=07a8817b4adfaf4297e16d73be2c6f57&pid=1-s2.0-S0378382024000870-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141990586","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effect of raw material, moisture and high-temperature tertiary air on a coal gasifier for cement precalciation","authors":"Zhang Leyu ,&nbsp;Chen Qingqing ,&nbsp;Wei Xiaolin ,&nbsp;Cheng Heng ,&nbsp;Li Sen","doi":"10.1016/j.fuproc.2024.108113","DOIUrl":"10.1016/j.fuproc.2024.108113","url":null,"abstract":"<div><p>This paper proposes a new method of pulverized coal gasification using high-temperature tertiary air in a cement precalciner, in which an external hanging gasifier is added nearby. A full-scale model is established and simulated for the entrained flow gasifier. During the gasification process, the global reaction mechanism is used to model the release and reactions of volatiles from pulverized coal, and a particle surface reaction model is employed to calculate the fixed carbon content. The mechanism by which reducing gas reacts with NO is also considered. The results of the velocity, temperature, gas composition, NO_x emissions, calorific value, volatile conversion ratio and char burnout ratio, are achieved in the simulation. The results show that the volatile conversion ratios were close to 100%, and the carbon conversion ratios ranged from 27.97% to 62.76% among all the tested conditions. The concentrations of NO at the outlet of the gasifier were 109, 98, 75, 91, 87, 76, and 90 mg/m³ separately in 7 conditions. These values are significantly lower than those of complete combustion. However, the addition of raw meal had the best temperature control effect, leading to a significant decrease in thermal NO_x production and no side effects on the stability of the production line.</p></div>","PeriodicalId":326,"journal":{"name":"Fuel Processing Technology","volume":"262 ","pages":"Article 108113"},"PeriodicalIF":7.2,"publicationDate":"2024-08-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0378382024000833/pdfft?md5=07e0e2dc09c2ab369c40206082a0c789&pid=1-s2.0-S0378382024000833-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141944790","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Carbon monoxide (CO) and particulate matter (PM) emissions during the combustion of wood pellets in a small-scale combustion unit – Influence of aluminum-(silicate-)based fuel additivation","authors":"Theresa Siegmund,&nbsp;Christian Gollmer,&nbsp;Niklas Horstmann,&nbsp;Martin Kaltschmitt","doi":"10.1016/j.fuproc.2024.108111","DOIUrl":"10.1016/j.fuproc.2024.108111","url":null,"abstract":"<div><p>The additivation of solid biofuels has proven to be an effective method for reducing total particulate matter (TPM) and carbon monoxide (CO) emissions, as well as for reducing ash-related problems related to, e.g., fouling and slagging. During the combustion with additives, potassium (K) released from the solid biofuels is bound into temperature-stable compounds, thus preventing the formation of inorganic (i.e., K-based) TPM. Simultaneously by reducing K in the gas phase, the inhibition of gas-phase oxidation (e.g., CO oxidation) due to interference of K within the existing radical pool is hindered. Particularly kaolin, an aluminum-silicate-based additive has proven effective in reducing not only TPM but also CO emissions. The mitigation effects on CO emissions have previously been reported mostly in a subordinate role and explanations are given in the form of hypotheses. In this study, seven additives (i.e., kaolin, kaolinite, meta-kaolinite, aluminum hydroxide, muscovite, muscovite coated with titanium dioxide and kalsilite, each at 0.3 wt%_a.r.) were investigated during wood pellet combustion in a small-scale furnace (7.8 kW). For both CO and TPM emissions, kaolin proved to be most effective (i.e., −52% CO, −49% TPM), followed by muscovite, kaolinite, TiO₂ coated muscovite, aluminum hydroxide, and meta-kaolinite.</p></div>","PeriodicalId":326,"journal":{"name":"Fuel Processing Technology","volume":"262 ","pages":"Article 108111"},"PeriodicalIF":7.2,"publicationDate":"2024-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S037838202400081X/pdfft?md5=ae37554103594d3072f87d0e16e29198&pid=1-s2.0-S037838202400081X-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141944694","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Evolution of macromolecular structure during coal oxidation via FTIR, XRD and Raman","authors":"Fei Gao ,&nbsp;Zhe Jia ,&nbsp;Zheng Cui ,&nbsp;Ying-di Li ,&nbsp;Hao Jiang","doi":"10.1016/j.fuproc.2024.108114","DOIUrl":"10.1016/j.fuproc.2024.108114","url":null,"abstract":"<div><p>The analysis of the macromolecular structure and morphology in coal during oxidation is the basis to explore the mechanism of spontaneous combustion. To explore the evolutionary rules of coal macromolecular structure during oxidation, Fourier Transform Infrared Spectroscopy (FTIR), X-ray Diffraction (XRD), and Raman Spectroscopy (Raman) were employed to analyze the coal samples with different oxidation degrees. The results revealed that the oxidation action led to the decrease of the aliphatic structures and aromatic hydroxyl groups in coal, while promoting the formation of oxygen-containing functional groups and aromatic structures. It also led to a relative increase of free hydroxyl groups linked to hydrogen bonds. The aromatic layer spacing (d₀₀₂) decreased with increasing oxidation degree, while the microcrystal stacking height (L_c), the aromatic layer diameter (L_a), the average number of crystal stacking layers (n) generally increased. It indicated that small aromatic ring molecules in coal could undergo continuous polymerization during oxidation to form a single aromatic layer structure. The variation of Raman spectrum parameters exhibited a consistent decreasing trend in W_D/W_G, I_D/I_G, A_D/A_G, and A_(GR+SL)/A_G value, indicating an increase in the vibration of sp² hybridization carbon atoms within the lattice structure of coal. Conversely, P_G-D, A_S/A_D and A_(GR+VL+VR)/A_D value increased overall, suggesting that small aromatic rings decreased in content during oxidation while polymerizing into larger aromatic rings. The coal structure underwent a brief stage of disordered evolution during oxidation, followed by removal of impurity structures and condensation of aromatic structures due to increasing oxidation temperatures, ultimately leading to a highly ordered crystalline state. The oxidation process significantly influenced the development of coal's aromatic structure, particularly in less metamorphic coal. The research findings provide a theoretical basis for analyzing the underlying mechanism behind spontaneous combustion induced by coal oxidation.</p></div>","PeriodicalId":326,"journal":{"name":"Fuel Processing Technology","volume":"262 ","pages":"Article 108114"},"PeriodicalIF":7.2,"publicationDate":"2024-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0378382024000845/pdfft?md5=6df0f44e393c9e608a5260944fb44929&pid=1-s2.0-S0378382024000845-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141944693","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effect of ammonia reaction kinetics on the two-stage ignition mechanism of dimethyl ether","authors":"Juan Ou ,&nbsp;Zunhua Zhang ,&nbsp;Zhentao Liu ,&nbsp;Jinlong Liu","doi":"10.1016/j.fuproc.2024.108112","DOIUrl":"10.1016/j.fuproc.2024.108112","url":null,"abstract":"<div><p>This paper investigates the impact of ammonia (NH₃) kinetics on the ignition mechanism of dimethyl ether (DME), a topic minimally addressed in existing literature, by utilizing a hypothetical NH₃ representative species with identical thermodynamic properties and atomic mass to actual NH₃, yet remaining inert during reactions, thereby distinguishing the kinetic effects from thermal and dilution influences. Kinetic analysis via zero-dimensional (0D) idealized reactor calculations shows that DME ignition in the ammonia-air atmosphere is still primarily governed by peroxy kinetics, yet ammonia kinetics significantly modify the ignition reaction pathways of DME. Specifically, during the low-temperature oxidation preparation stage, ammonia oxidation yields nitrogen-containing species that (e.g., NO₂, NO, NH₂), through C<img>N reactions, reduce the flux in the keto-hydroperoxides (KET) formation pathway in DME. The NH₃ oxidation pathway also competes for OH radicals, which disfavors DME ignition. The rapid decomposition of KET during the low-temperature heat release (LTHR) stage emits a substantial amount of OH radicals, increasing temperature and causing the shift from chain branching to chain propagation pathways in DME oxidation, leading to significant CH₂O production and decreased reaction reactivity. This shift also promotes the hydrogen‑oxygen reaction mechanism, transitioning the controlling mechanism from the KET mechanism to the hydrogen peroxide (H₂O₂)-loop mechanism. The LTHR stage further enhances C<img>N reactions in the CH₃ pathway, favoring NO production and increasing the flux of NO and HO₂ reactions releasing OH radicals. Moreover, the ammonia oxidation pathway, characterized by HO₂ radical consumption and concurrent OH radical and H₂O₂ generation, significantly influences the H₂O₂-loop system, resulting in a diminished reaction flux in the H → HO₂ → H₂O₂ mechanism during the thermal ignition preparation stage. In summary, these findings underscore the significance of C<img>N interactions in the NH₃/DME ignition process and highlight the necessity of considering C<img>N interactions in mixed fuels between ammonia and other high-reactivity fuels (e.g., diesel with higher carbon atoms), for accurate ignition prediction.</p></div>","PeriodicalId":326,"journal":{"name":"Fuel Processing Technology","volume":"261 ","pages":"Article 108112"},"PeriodicalIF":7.2,"publicationDate":"2024-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0378382024000821/pdfft?md5=1ef53e9335de2d5c9abb7cac0d263ab1&pid=1-s2.0-S0378382024000821-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141944695","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"High selectivity and abundant active sites in atomically dispersed TM2C12 monolayer for CO2 reduction","authors":"Shu-Long Li ,&nbsp;Yu Song ,&nbsp;Guo Tian ,&nbsp;Qiaoling Liu ,&nbsp;Liang Qiao ,&nbsp;Yong Zhao ,&nbsp;Li-Yong Gan","doi":"10.1016/j.fuproc.2024.108106","DOIUrl":"https://doi.org/10.1016/j.fuproc.2024.108106","url":null,"abstract":"<div><p>Developing highly efficient single-atom catalysts (SACs) for electrocatalytic carbon dioxide reduction reaction (CO₂RR) is a promising approach to promoting carbon neutrality. However, challenges such as low activity, selectivity and high costs hinder industrial scaling, attributed to the lack of innate activity or insufficient transition metal (TM) active site density in current catalysts. Therefore, the focus of CO₂RR research remains on developing SACs with intrinsic catalytic activity, high TM coverage and cost-effectiveness. This study presents the design of carbon-based materials with ultra-high TM coverage (TM₂C₁₂) (TM = Mo, Ru, Rh, W, Re, Os and Ir) as electrocatalyst SACs for CO₂RR using density functional theory calculations. Among these materials, W₂C₁₂ (W represents tungsten) demonstrates superior selectivity and catalytic activity for CO₂RR to carbon monoxide (CO) products with overpotentials of 0.45 V and a W coverage of up to 71.84 wt%. To further enhance its catalytic activity, non-metallic (NM) coordination modification (NM = B, N, O, P doping and C vacancy) was explored on W₂C₁₂. The results indicate that N-doped W₂C₁₂ (N-W₂C₁₂) can significantly improve selectivity and catalytic activity, achieving an extremely low overpotential of 0.34 V. This research offers valuable insights into designing SACs with high activity, selectivity and stability for CO₂RR and other catalytic reactions.</p></div>","PeriodicalId":326,"journal":{"name":"Fuel Processing Technology","volume":"261 ","pages":"Article 108106"},"PeriodicalIF":7.2,"publicationDate":"2024-07-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0378382024000766/pdfft?md5=2088749706fabdaa8570f7c4da7335b5&pid=1-s2.0-S0378382024000766-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141605297","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}