{"title":"Research progress on supports for Rh-based catalysts in heterogeneous hydroformylation of olefins","authors":"Wei WANG, Rui FENG, Tianbo LI, Xiaoyan HU, Xinlong YAN, Shijian LU","doi":"10.1016/S1872-5813(26)60679-2","DOIUrl":"10.1016/S1872-5813(26)60679-2","url":null,"abstract":"<div><div>Olefin hydroformylation, as a key process for synthesizing high-value-added aldehydes, has extended its application scope from short-chain olefins to long-chain olefins (C<sub>6+</sub>). Traditional homogeneous catalytic systems face challenges such as difficulty in separating and recovering precious metal rhodium (Rh), making heterogeneous catalytic systems for olefin hydroformylation a research hotspot. By designing catalyst supports, these issues can be effectively addressed. This review summarizes recent research progress in supports for heterogeneous Rh-based catalysts, with a focus on the influence of the structural regulation strategy of the inorganic oxide-supported catalysts, porous carbon-supported catalysts, organic porous polymer-based catalysts, zeolite-supported catalysts, and composite-supported catalysts on the dispersion of active sites, regioselectivity and the cycle stability, and the review aims to provide valuable insights for the rational design of high-performance heterogeneous hydroformylation catalysts.</div><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (65KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":15956,"journal":{"name":"燃料化学学报","volume":"54 7","pages":"Article 20250300"},"PeriodicalIF":0.0,"publicationDate":"2026-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148646888","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
燃料化学学报Pub Date : 2026-07-01Epub Date: 2026-07-24DOI: 10.1016/S1872-5813(26)60665-2
Huiting ZHAO, Yujiao XIE, Dongqian XU, Fangxu DONG, Hongyou CUI
{"title":"Machine learning-based prediction and optimization of the cellulose conversion process for levulinic acid production","authors":"Huiting ZHAO, Yujiao XIE, Dongqian XU, Fangxu DONG, Hongyou CUI","doi":"10.1016/S1872-5813(26)60665-2","DOIUrl":"10.1016/S1872-5813(26)60665-2","url":null,"abstract":"<div><div>Levulinic acid (LA) is a promising platform product with wide industrial applications. In recent years, the efficient conversion of cellulose into LA has become a research hotspot. However, traditional experimental optimization methods are often time-consuming and inefficient, therefore limiting its further upgrading. In this study, we integrated multidimensional data, including reaction conditions, solvent properties, and physicochemical characteristics of metal salts, to construct a systematic dataset. Six machine learning models, decision tree, Gradient Boosting Regression, K-Nearest Neighbors, multilayer perceptron, random forest, and support vector machine, were developed to predict LA yield. Among them, the gradient boosting regression model achieved the best performance, with a test-set determination coefficient of 0.94 and the lowest root-mean-square error. SHapley Additive exPlanations and partial dependence analysis revealed that water fraction, catalyst dosage, and reaction temperature were the key factors influencing LA formation. By integrating the gradient boosting model with the particle swarm optimization algorithm, RuCl<sub>3</sub> was identified as an efficient catalyst under high-temperature and short-reaction-time conditions. This study demonstrates the potential of applying the machine learning method in cellulose conversion research, and provides a data-driven strategy and theoretical guidance for the efficient and green production of LA.</div><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (315KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":15956,"journal":{"name":"燃料化学学报","volume":"54 7","pages":"Article 20250345"},"PeriodicalIF":0.0,"publicationDate":"2026-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148660202","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Machine learning-assisted discovery of Lewis base additives for defect passivation in perovskite solar cells","authors":"Jiangtao MENG, Bin DING, Shulin LUO, Qi ZHANG, Yuanliang LI, Shuangjia WU, Zhiyu ZHAO, Gangcheng WANG, Jun LIU, Guixuan WU, Yong DING, Wenyuan ZHANG","doi":"10.1016/S1872-5813(26)60655-X","DOIUrl":"10.1016/S1872-5813(26)60655-X","url":null,"abstract":"<div><div>Defect-induced nonradiative recombination critically restricts the power conversion efficiency (PCE) and stability of perovskite solar cells (PSCs). Lewis base additives show great promise in defect passivation, but current screening methods rely heavily on empirical trial and error and lack clear design principles, making it difficult to efficiently discover high-performance candidate materials. Here, we present a machine learning (ML) framework to intelligently screen Lewis base molecules for defect passivation. We trained six ensemble models on a dataset of 146 experimental data points, with Light Gradient Boosting Machine (LightGBM) yielding the best classification performance (87% accuracy). Shapley Additive Explanations (SHAP) interpretability analysis subsequently identifies the highest occupied molecular orbital (HOMO) energy (−7.5 to −6.3 eV), additive concentration (2.5 to 6.5 mg/mL), and simplified molecular backbones (O atom ≤ 2, C atom < 5) as critical design criteria. The ML prediction was experimentally validated: (S)-pyrrolidine-3-carboxylic acid ((S)-PCA) and 2-methyl-1,3-cyclopentanedione (MCPD) (Class Ⅱ) improved PCE by 2.22% and 2.01%, respectively, while 3-hydroxymethyl-3-methylbutanenitrile (3-HMBN) (Class Ⅰ) showed minimal gain. Density functional theory (DFT) calculations further confirmed the stronger binding affinities and elevated defect formation energies of Class Ⅱ additives. Notably, the champion (S)-PCA device achieved a PCE of 24.05%. This work established an ML-accelerated paradigm for the rational design of defect passivators, bridging data science and photovoltaics.</div><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (265KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":15956,"journal":{"name":"燃料化学学报","volume":"54 7","pages":"Article 20250322"},"PeriodicalIF":0.0,"publicationDate":"2026-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148660204","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
燃料化学学报Pub Date : 2026-07-01Epub Date: 2026-07-24DOI: 10.1016/S1872-5813(26)60748-7
Chao SUN, Bin ZHANG
{"title":"Collection, processing, and sharing of a dataset for the selective hydrogenation of benzene to cyclohexene","authors":"Chao SUN, Bin ZHANG","doi":"10.1016/S1872-5813(26)60748-7","DOIUrl":"10.1016/S1872-5813(26)60748-7","url":null,"abstract":"<div><div>Cyclohexene is an important raw material for nylon production, and the selective hydrogenation of benzene is a key route for preparing cyclohexene. To promote data sharing and reuse in this field, we collected and standardized experimental data on the hydrogenation of benzene to cyclohexene from publicly available literature and constructed a comprehensive dataset containing catalyst composition, reaction conditions, and reaction results (conversion, selectivity and yield). This data descriptor details the source, field definitions, generation and processing workflow, quality control, sharing approach and usage recommendations of the dataset, with the aim of providing a reusable data foundation for subsequent statistical analysis, machine learning modeling, experimental design, and catalyst screening.</div><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (180KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":15956,"journal":{"name":"燃料化学学报","volume":"54 7","pages":"Article 20260027"},"PeriodicalIF":0.0,"publicationDate":"2026-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148660733","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
燃料化学学报Pub Date : 2026-07-01Epub Date: 2026-07-24DOI: 10.1016/S1872-5813(26)60762-1
Junyang LIU, Yupeng LIU, Rulin XUE, Lingji LIU, Chaoyang ZHANG, Feng LI, Guoqiang LI, Xiangdong GENG, Lei LI, Changzhen WANG
{"title":"Binder-mediated regulation of coating structure over monolithic catalyst and its performance in CH4-CO2 reforming","authors":"Junyang LIU, Yupeng LIU, Rulin XUE, Lingji LIU, Chaoyang ZHANG, Feng LI, Guoqiang LI, Xiangdong GENG, Lei LI, Changzhen WANG","doi":"10.1016/S1872-5813(26)60762-1","DOIUrl":"10.1016/S1872-5813(26)60762-1","url":null,"abstract":"<div><div>The CO<sub>2</sub> dry reforming of methane (DRM) reaction represents a pivotal technology for CO<sub>2</sub> utilization technology within the dual-carbon framework, offering significant advantages in carbon reduction, emission mitigation, and the production of value-added chemicals. However, research reports on shaped catalysts suitable for industrial-scale DRM processes remain limited. In this work, a monolithic catalyst was constructed using honeycomb cordierite as the structural support, and the effects of organic and inorganic binders on the coating structure and catalytic performance were systematically investigated. Comparative studies revealed that the active coating fabricated with an inorganic aluminum sol exhibited a continuous uniform morphology and demonstrated excellent adhesion strength. Simultaneously during high-temperature calcination, elemental diffusion within the Al<sub>2</sub>O<sub>3</sub> networks bridged the cordierite surface with active catalyst particles, forming a (Ni-Mg)Al<sub><em>x</em></sub>O<sub>4</sub> composite structure. This created robust “metal-support” interactions between active sites and the residual alumina matrix. The interconnected mesoporous framework provided superior pore confinement, which ultimately contributed to strong coating adhesion, enhanced activity and improved resistance to carbon deposition in the monolithic <em>m</em>-NCM-Al-sol catalyst. In contrast, mesoporous network coatings derived from inorganic silica sol suffered from coating detachment and catalytic activity loss due to heterogeneous surface structures and poor adhesion. Organic binders demonstrated inferior performance compared to inorganic binders in macroscopic coating uniformity, adhesion strength, mesoporous confinement capability and localized electronic effects, resulting in the poorest catalytic performance among modified samples. Furthermore, by optimizing the aluminum sol coating process parameters such as binder content, active component dosage, and coating cycles, a synergistic balance between coating thickness and mass transfer performance was achieved. The optimized integrated catalyst demonstrated excellent performance in DRM reactions. This work provides valuable insights for controlling and constructing high-performance shaped catalysts with cordierite coatings.</div><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (196KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":15956,"journal":{"name":"燃料化学学报","volume":"54 7","pages":"Article 20260154"},"PeriodicalIF":0.0,"publicationDate":"2026-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148646788","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
燃料化学学报Pub Date : 2026-07-01Epub Date: 2026-07-24DOI: 10.1016/S1872-5813(26)60743-8
Jianying XI, Baojun WANG, Riguang ZHANG
{"title":"A dataset for CO2 cycloaddition with ethylene oxide over metal oxide catalysts","authors":"Jianying XI, Baojun WANG, Riguang ZHANG","doi":"10.1016/S1872-5813(26)60743-8","DOIUrl":"10.1016/S1872-5813(26)60743-8","url":null,"abstract":"<div><div>Metal oxide catalysts have emerged as highly promising materials for the CO<sub>2</sub> cycloaddition reaction, owing to their tunable composition, facile separation, reusability and low cost. Previous studies have identified that the type and ratio of metal dopants, surface defect characteristics and crystal plane orientation are critical factors affecting catalytic performance. Despite this potential, systematic investigations into metal oxide catalysts for CO<sub>2</sub> cycloaddition remain limited and a comprehensive understanding of the underlying reaction mechanisms is hindered by the lack of extensive, well-curated datasets. To address this gap, this study establishes a systematic and comprehensive dataset of metal oxides including layered double hydroxide (LDH) and ZnO catalysts, encompassing variations in metal dopant type and ratio, defect characteristic and crystal plane orientation. Through high-throughput calculations, we have generated a robust multi-dimensional dataset containing elementary reaction energies, vibrational frequencies, Bader charges and density of states. A rigorous two-tiered quality control protocol is applied to both computational parameter settings and output results, ensuring the integrity and reliability of the data. This dataset, providing complete raw calculation files, offers a reliable foundation for exploring catalytic performance, structure-performance relationships and reaction mechanisms of metal oxide catalysts in CO<sub>2</sub> cycloaddition.</div><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (110KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":15956,"journal":{"name":"燃料化学学报","volume":"54 7","pages":"Article 20260098"},"PeriodicalIF":0.0,"publicationDate":"2026-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148660198","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
燃料化学学报Pub Date : 2026-07-01Epub Date: 2026-07-24DOI: 10.1016/S1872-5813(26)60661-5
Peng DONG, Lin ZHU, Tiesen LI, Qingyan CUI, Yuanyuan YUE
{"title":"Green synthesis of hierarchical NaY zeolite for efficient Knoevenagel condensation","authors":"Peng DONG, Lin ZHU, Tiesen LI, Qingyan CUI, Yuanyuan YUE","doi":"10.1016/S1872-5813(26)60661-5","DOIUrl":"10.1016/S1872-5813(26)60661-5","url":null,"abstract":"<div><div>Hierarchical aluminum-rich zeolites show promising potential in the Knoevenagel condensation; however, their synthesis is hindered by high preparation cost and energy consumption. To address these issues, a green synthetic route has been developed for preparing hierarchical NaY zeolite using submolten salt (SMS) activated perlite as the sole source of silicon and aluminum. Comprehensive characterization shows that the NaY zeolite synthesized from SMS activated perlite exhibits high purity and crystallinity. This aluminum-rich NaY zeolite, with a framework SiO<sub>2</sub>/Al<sub>2</sub>O<sub>3</sub> molar ratio of approximately 4.2, features intercrystalline mesopores, a large external surface and abundant basic sites. Investigation into the crystallization process of the hierarchical NaY zeolite indicates that during the initial stage, small crystals assemble and grow on the surface of SMS activated perlite. As crystallization proceeds, the zeolite crystals rapidly grow and aggregate around the activated sample, ultimately forming a crystal-packed morphology. In the Knoevenagel condensation of benzaldehyde with ethyl cyanoacetate, the synthesized hierarchical NaY zeolite demonstrates higher benzaldehyde conversion compared to conventional counterparts.</div><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (57KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":15956,"journal":{"name":"燃料化学学报","volume":"54 7","pages":"Article 20250301"},"PeriodicalIF":0.0,"publicationDate":"2026-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148646783","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Effect of Mn doping on the structure and oxidative desulfurization properties of Co-V-O binary metal oxides","authors":"Zhehan DONG, Hongli WANG, Xiuping LI, Rongxiang ZHAO","doi":"10.1016/S1872-5813(26)60658-5","DOIUrl":"10.1016/S1872-5813(26)60658-5","url":null,"abstract":"<div><div>The sulfur dioxide produced by the combustion of sulfur-containing aromatic compounds in fuels are a major contributor to atmospheric pollution. Due to its mild reaction conditions and excellent efficiency in removing aromatic sulfides, oxidative desulfurization has become a crucial complement to hydrodesulfurization technology. Metal doping represents an effective strategy for modulating the electronic structure of catalysts and enhancing their catalytic performances. In this study, Mn-doped Co-V-O metal oxide (Mn-Co-V-O) was successfully synthesized <em>via</em> a reflux method followed by high-temperature calcination. The structure, morphology, and surface chemical composition of Mn-Co-V-O were systematically characterized using FT-IR, XRD, SEM, XPS and UV-vis DRS. The oxidative desulfurization (ODS) performance of the catalyst toward dibenzothiophene (DBT) was evaluated using oxygen as a green oxidant. Results indicated that Mn doping significantly enhanced the ODS activity of Mn-Co-V-O compared to the undoped Co-V-O. Under optimized reaction conditions, the direct removal rate of DBT reached 81.6%. When combined with an extraction process, the desulfurization rate was further increased to 98.0%. Mechanistic studies revealed that Mn doping effectively increased the surface oxygen vacancy concentration, facilitating the activation of oxygen to generate superoxide radicals (·O– 2). Free radical trapping experiments confirmed that ·O– 2 served as the key active species responsible for the selective oxidation of DBT to DBTO<sub>2</sub>. This study provides an important reference for the design of highly efficient metal oxide catalysts applicable to deep oxidative desulfurization in the future.</div><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (202KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":15956,"journal":{"name":"燃料化学学报","volume":"54 7","pages":"Article 20250372"},"PeriodicalIF":0.0,"publicationDate":"2026-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148646785","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
燃料化学学报Pub Date : 2026-07-01Epub Date: 2026-07-24DOI: 10.1016/S1872-5813(26)60680-9
Jie ZHAO, Changqing DONG, Junjie XUE, Xiaoying HU, Junjiao ZHANG
{"title":"High-throughput screening of SrxA1−xFeyB1−yO3 perovskites for low-temperature chemical looping air separation using graph neural networks","authors":"Jie ZHAO, Changqing DONG, Junjie XUE, Xiaoying HU, Junjiao ZHANG","doi":"10.1016/S1872-5813(26)60680-9","DOIUrl":"10.1016/S1872-5813(26)60680-9","url":null,"abstract":"<div><div>Low-temperature Chemical Looping Air Separation (CLAS) is a promising technology for producing oxygen-enriched gas streams. It utilizes the redox properties of solid oxygen carriers to selectively capture and release oxygen from the air. Oxygen vacancy formation energy (<em>E</em><sub>ovf</sub>) can be used to evaluate the ease of oxygen release by the oxides. In this study, the applicable range of <em>E</em><sub>ovf</sub> for CLAS oxygen carriers was determined to be <2.3 eV using the thermodynamic calculations. A graph neural network (GNN) was trained and used to predict the <em>E</em><sub>ovf</sub>. By predicting <em>E</em><sub>ovf</sub> with the GNN model, a screening from the 3649 compositions of Sr<sub><em>x</em></sub>A<sub>1−<em>x</em></sub>Fe<sub><em>y</em></sub>B<sub>1−<em>y</em></sub>O<sub>3</sub> perovskites was conducted to discover the CLAS oxygen carriers. The prediction results indicate that the doping of Ba and Ca ions at the A site and Co ions at the B-site can effectively reduce the <em>E</em><sub>ovf</sub> of the perovskite structure. The feasibility of screening the CLAS oxygen carriers using the <em>E</em><sub>ovf</sub> method was validated through the rediscovery some known materials. These results support the effectiveness of GNNs in accelerating the discovery of CLAS oxygen carriers.</div><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (167KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":15956,"journal":{"name":"燃料化学学报","volume":"54 7","pages":"Article 20250302"},"PeriodicalIF":0.0,"publicationDate":"2026-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148660200","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
燃料化学学报Pub Date : 2026-07-01Epub Date: 2026-07-24DOI: 10.1016/S1872-5813(26)60657-3
Tao YANG, Huan MA, Xingchen LIU
{"title":"Manganese promoter hinders carbon permeation on iron-based catalyst surfaces: A first-principles study","authors":"Tao YANG, Huan MA, Xingchen LIU","doi":"10.1016/S1872-5813(26)60657-3","DOIUrl":"10.1016/S1872-5813(26)60657-3","url":null,"abstract":"<div><div>Fe-Mn catalysts have garnered considerable attention for industrial applications in the Fischer-Tropsch synthesis (FTS) process. Carbon adsorption and permeation on catalyst surfaces constitute critical elementary steps in the <em>in situ</em> formation of active phases in iron-based FTS catalysts. Herein, density functional theory (DFT) calculations are employed to systematically investigate the atomistic structures, thermodynamic stabilities, and electronic properties of carbon-deposited Fe-Mn alloy surfaces at the early stage of carburization. These Fe-Mn alloy surfaces show distinct thermodynamic sensitivity to carbon atoms adsorbed on the surface and permeating into the interstitial sites. By combining DFT with minima-hopping structural searches, we demonstrate that the initial stage of carbon permeation cannot trigger the reconstruction of surface regions to form surface iron carbide phases. The addition of manganese thermodynamically hinders the carbon permeation process. Although deposited C atoms modulate the electronic structure of metals, the presence of manganese retards the shift of <em>d</em>-band centers of metals to those of the bulk iron carbide phases. Our study provides an atomic-scale insight into the <em>in situ</em> evolution of Fe-Mn catalyst surfaces during the carbon deposition process and indicates that the manganese promoter has a noticeable effect on carbon permeation.</div><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (119KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":15956,"journal":{"name":"燃料化学学报","volume":"54 7","pages":"Article 20250324"},"PeriodicalIF":0.0,"publicationDate":"2026-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148646782","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}