燃料化学学报最新文献

筛选
英文 中文
A dataset for electrocatalytic hydrogen evolution reaction performance of non-noble transition metal phosphides 非贵重过渡金属磷化物电催化析氢反应性能数据集
燃料化学学报 Pub Date : 2026-07-01 Epub Date: 2026-07-24 DOI: 10.1016/S1872-5813(26)60693-7
Teng ZHU, Huanhuan WANG, Yuming LI
{"title":"A dataset for electrocatalytic hydrogen evolution reaction performance of non-noble transition metal phosphides","authors":"Teng ZHU,&nbsp;Huanhuan WANG,&nbsp;Yuming LI","doi":"10.1016/S1872-5813(26)60693-7","DOIUrl":"10.1016/S1872-5813(26)60693-7","url":null,"abstract":"<div><div>This dataset compiles the HER performance data of 203 non-noble transition metal phosphide (TMP) catalysts, covering detailed information on catalyst preparation (e.g., phosphating temperature, precursor, synthesis method), chemical composition (mass fractions of elements such as Ni, Co, Fe, P, Mo, W and Zn), and testing conditions (e.g., electrolyte type and concentration, electrode substrate). The key parameters for catalytic performance include the overpotential at 10 mA/cm<sup>2</sup> (<em>η</em><sub>10</sub>) and the Tafel slope. This dataset has been rigorously extracted, cleaned, and standardized to ensure a high degree of structure and machine readability. This provides a reliable data foundation for data-driven methods, such as machine learning and statistical modeling, enabling rapid screening and design of high-performance HER catalysts, supporting performance prediction, in-depth structure-activity analysis and the rational development of novel catalysts.</div><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (125KB)</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 20250390"},"PeriodicalIF":0.0,"publicationDate":"2026-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148660203","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}
引用次数: 0
Na promoter synergistic tuning Co-Fe alloy-carbide dual sites: Directing syngas conversion to C2+ alcohols Na促进剂协同调节Co-Fe合金-碳化物双位点:引导合成气转化为C2+醇
燃料化学学报 Pub Date : 2026-07-01 Epub Date: 2026-07-24 DOI: 10.1016/S1872-5813(26)60670-6
Hengxuan ZHANG, Yan SUN, Qiwen SUN, Jianmin WU
{"title":"Na promoter synergistic tuning Co-Fe alloy-carbide dual sites: Directing syngas conversion to C2+ alcohols","authors":"Hengxuan ZHANG,&nbsp;Yan SUN,&nbsp;Qiwen SUN,&nbsp;Jianmin WU","doi":"10.1016/S1872-5813(26)60670-6","DOIUrl":"10.1016/S1872-5813(26)60670-6","url":null,"abstract":"<div><div>Designing highly efficient catalysts for the direct conversion of syngas to C<sub>2+</sub> alcohols is crucial for the effective utilization of coal-based resources and the enhancement of national energy security. In this study, a series of Na-modified CoFe/Al<sub>2</sub>O<sub>3</sub> catalysts were synthesized <em>via</em> the impregnation method, and their catalytic performance in syngas-to-alcohol reactions was systematically evaluated. Multiple characterization techniques, including XRD, N<sub>2</sub> adsorption-desorption, H<sub>2</sub>-TPR, XPS, DRIFTS, <em>in situ</em> Raman and Mössbauer spectroscopy, were employed to elucidate the synergistic effects of Na and Fe promoters on the catalyst structure and catalytic behavior. The results demonstrate that Na facilitates the formation of Co-Fe alloy sites during the reaction. Simultaneously, Fe modifies the electronic state of Co species and promotes the transformation of lattice oxygen into adsorbed oxygen, thereby increasing the concentration of surface oxygen vacancies. The synergistic interaction between the alloy and carbide sites enhances the CO insertion capability of olefin intermediates, leading to a significantly improved selectivity towards C<sub>2+</sub> alcohols. Under the conditions of 260 °C and 2 MPa, the Co1Fe1Na1 catalyst exhibited optimal performance, achieving a total alcohol selectivity of 45%, with C<sub>2+</sub> alcohols accounting for 94.1%. This study provides novel insights into the rational design of Co-based catalysts for the efficient conversion of syngas to C<sub>2+</sub> alcohols.</div><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (156KB)</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 20250381"},"PeriodicalIF":0.0,"publicationDate":"2026-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148646889","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}
引用次数: 0
A dataset of conducting polymers synthesized by electropolymerization for electrochemical energy storage in aqueous electrolytes 用电聚合法合成的导电聚合物在水电解质中的电化学储能数据集
燃料化学学报 Pub Date : 2026-07-01 Epub Date: 2026-07-24 DOI: 10.1016/S1872-5813(26)60674-3
Bo ZHU, Xinyu LU, Chao WANG
{"title":"A dataset of conducting polymers synthesized by electropolymerization for electrochemical energy storage in aqueous electrolytes","authors":"Bo ZHU,&nbsp;Xinyu LU,&nbsp;Chao WANG","doi":"10.1016/S1872-5813(26)60674-3","DOIUrl":"10.1016/S1872-5813(26)60674-3","url":null,"abstract":"<div><div>Conducting polymers are promising candidates for aqueous ion batteries, owing to their high conductivity, environmental friendliness, and flexibility. Electropolymerization offers a facile route to construct conducting polymers at the surface of conductive substrates with controlled loading, morphology and structure. This dataset compares the electrochemical energy storage performance of some conducting polymers in aqueous electrolytes. Monomers to construct conducting polymers involve 1,10-phenanthroline, 5-amino-2-naphthalenesulfonic acid, <em>o</em>-aminophenol, 1,5-diaminonapthalene, <em>s</em>-triazine, and some aromatic molecules with multiple carbonyl and imino groups. The electrolytes used to investigate the charge storage performance of these conducting polymers include aqueous sulfuric acid, zinc sulfate, ammonium sulfate, potassium hydroxide, and zinc trifluoromethanesulfonate solutions. Galvanostatic charge-discharge method at various active material mass-normalized current densities is used to evaluate the specific capacities of these conducting polymers. The total volume of this dataset is 266 MB with 490 files. This dataset can serve as the reference for the future design of electrode materials for electrochemical energy storage devices including aqueous ion batteries and supercapacitors.</div><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (108KB)</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 20250399"},"PeriodicalIF":0.0,"publicationDate":"2026-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148660201","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}
引用次数: 0
Investigating the migration mechanisms of heavy metals under silicate polymerization in gasification slag from landfilled municipal solid waste with rice husk addition 研究添加稻壳的城市垃圾气化渣硅酸盐聚合下重金属的迁移机理
燃料化学学报 Pub Date : 2026-07-01 Epub Date: 2026-07-24 DOI: 10.1016/S1872-5813(26)60676-7
Qinwei HUANG, Longfei TANG, Xia LIU, Weitong PAN, Xueli CHEN, Fuchen WANG
{"title":"Investigating the migration mechanisms of heavy metals under silicate polymerization in gasification slag from landfilled municipal solid waste with rice husk addition","authors":"Qinwei HUANG,&nbsp;Longfei TANG,&nbsp;Xia LIU,&nbsp;Weitong PAN,&nbsp;Xueli CHEN,&nbsp;Fuchen WANG","doi":"10.1016/S1872-5813(26)60676-7","DOIUrl":"10.1016/S1872-5813(26)60676-7","url":null,"abstract":"<div><div>Slag gasification represents one of the key technologies for the clean and resource-oriented treatment of organic solid wastes with high heavy-metal content, such as landfilled municipal solid waste. Using rice husk as a silicon source, this work investigated the effect of rice-husk addition on the vitrification of landfilled-waste slag and the solidification behavior of heavy metals. The results demonstrated that the incorporation of rice husk (5%−10%) lowered the flow temperature of the slag and effectively suppressed heavy-metal leaching. Specifically, the leaching concentrations of Cr and Zn decreased from 41.60 and 108.00 mg/L to 5.89 and 7.10 mg/L, respectively. The active SiO<sub>2</sub> introduced by rice husk promoted the formation of highly polymerized siloxane networks (Q<sup>3</sup>, Q<sup>4</sup>), which inhibited gasification-induced migration of heavy metals and enhanced physical encapsulation of them. Concurrently, it facilitated the incorporation of Zn<sup>2+</sup>, Cr<sup>3+</sup> and Cu<sup>2+</sup> <em>via</em> substitution or solid-solution mechanisms into stable mineral phases such as Zn<sub>2</sub>SiO<sub>4</sub> and CuFe<sub>2</sub>O<sub>4</sub>, immobilizing them in garnet and spinel structures. This process increased the residual fraction and reduced the bioavailability of the heavy metals. The present study elucidates the mechanistic role of rice husk in modulating slag structure and heavy-metal immobilization, thereby provides a theoretical basis for the clean and efficient co-treatment of landfilled waste and biomass through a “treating waste with waste” strategy.</div><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (237KB)</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 20250285"},"PeriodicalIF":0.0,"publicationDate":"2026-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148646781","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}
引用次数: 0
Mechanistic insights into methanol steam reforming on PdCu(111) and PtCu(111) bimetallic catalysts PdCu(111)和PtCu(111)双金属催化剂催化甲醇蒸汽重整的机理
燃料化学学报 Pub Date : 2026-07-01 Epub Date: 2026-07-24 DOI: 10.1016/S1872-5813(26)60752-9
Ruiying WANG, Fene GAO, Junlan GUO, Xi ZHANG, Sitian LU, Yanan LIU, Jianfeng JIA
{"title":"Mechanistic insights into methanol steam reforming on PdCu(111) and PtCu(111) bimetallic catalysts","authors":"Ruiying WANG,&nbsp;Fene GAO,&nbsp;Junlan GUO,&nbsp;Xi ZHANG,&nbsp;Sitian LU,&nbsp;Yanan LIU,&nbsp;Jianfeng JIA","doi":"10.1016/S1872-5813(26)60752-9","DOIUrl":"10.1016/S1872-5813(26)60752-9","url":null,"abstract":"<div><div>Methanol steam reforming (MSR) stands as a pivotal process for efficient hydrogen production. In this study, density functional theory (DFT) calculations were employed to conduct a comparative analysis of the MSR reaction mechanism on PdCu(111) and PtCu(111) bimetallic surfaces. The investigation unveiled the underlying mechanism by which alloying modulates reaction pathways and overall catalytic performance. Notably, Cu sites were found to stabilize adsorption of OH and CH<sub>2</sub>O species, whereas Pd/Pt sites exhibited a preferential affinity for CO molecule. This spatial site separation facilitates progression along the formate pathway. PdCu(111) demonstrated superior overall catalytic performance compared to PtCu(111), with water dissociation identified as the rate-determining step (RDS), featuring an activation energy of only 0.74 eV. The bimetallic synergy breaks the inherent contradiction between the activity and selectivity of monometallic catalysts: Cu sites serve as a source of hydroxyl groups, while Pd/Pt sites enhance C–H bond cleavage efficiency, ultimately enabling high methanol conversion alongside low CO formation. From the perspectives of electronic structure and geometric configuration, this study establishes a theoretical framework to guide the rational design of high-performance bimetallic catalysts for MSR.</div><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (105KB)</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 20260081"},"PeriodicalIF":0.0,"publicationDate":"2026-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148646789","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}
引用次数: 0
A database for ethane dehydrogenation over heteroatom-doped graphene-supported single-atom catalysts 杂原子掺杂石墨烯负载单原子催化剂乙烷脱氢数据库
燃料化学学报 Pub Date : 2026-07-01 Epub Date: 2026-07-24 DOI: 10.1016/S1872-5813(26)60688-3
Yajie CAO, Baojun WANG, Riguang ZHANG
{"title":"A database for ethane dehydrogenation over heteroatom-doped graphene-supported single-atom catalysts","authors":"Yajie CAO,&nbsp;Baojun WANG,&nbsp;Riguang ZHANG","doi":"10.1016/S1872-5813(26)60688-3","DOIUrl":"10.1016/S1872-5813(26)60688-3","url":null,"abstract":"<div><div>Single-atom catalysts (SACs) have shown great promise for ethane dehydrogenation (EDH), owing mainly to their near-100% atomic utilization, precisely tunable active sites, and superior catalytic performance. Studies reveal that the nature of active metals, the properties of support and the coordination environments are critical factors affecting EDH performance. Among various supports, graphene has emerged as an ideal support material due to its excellent thermal stability and flexible, tunable coordination structure. While previous research has explored the effects of different active metals and coordination environments, a systematic understanding of their underlying principles is still lacking due to fragmented data. To bridge this gap, this work constructed a systematic, comprehensive database of heteroatom-doped graphene-supported SACs, covering five representative metal single atoms and 51 distinct coordination environments grouped into six major categories. Through high-throughput calculations, multi-dimensional data were systematically obtained, including elementary reaction energies, vibrational frequencies, density of states and Bader charges. A rigorous quality control system was implemented at both the parameter-setting and computational result levels. The database also provides complete raw calculation files, offering reliable data support for in-depth analysis of the catalytic performance, structure-performance relationship and reaction mechanisms of heteroatom-doped graphene-supported SACs in EDH.</div><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (171KB)</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 20250394"},"PeriodicalIF":0.0,"publicationDate":"2026-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148647158","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}
引用次数: 0
Catalytic conversion of carbohydrates: Opportunities and challenges en route to fuels and chemicals 碳水化合物的催化转化:燃料和化学品的机遇和挑战
燃料化学学报 Pub Date : 2026-07-01 Epub Date: 2026-07-24 DOI: 10.1016/S1872-5813(26)60651-2
Yang LUO, Wenmeng LING, Chenguang WANG
{"title":"Catalytic conversion of carbohydrates: Opportunities and challenges en route to fuels and chemicals","authors":"Yang LUO,&nbsp;Wenmeng LING,&nbsp;Chenguang WANG","doi":"10.1016/S1872-5813(26)60651-2","DOIUrl":"10.1016/S1872-5813(26)60651-2","url":null,"abstract":"<div><div>Carbohydrates, derived from abundant biomass resources, hold great promise for their conversion into fine platform chemicals and fuels, which is crucial for the sustainable development. The processes for the conversion of carbohydrates are predominantly driven by catalysis, with active components such as Brønsted acids and Lewis acids. This review provides a comprehensive overview of the catalytic conversion of various carbohydrates (monosaccharides, disaccharides, and polysaccharides) into high-value-added compounds. It elaborates on the specific pathways and mechanisms involved in reactions like hydrolysis, isomerization, and dehydration for target molecules such as 5-hydroxymethylfurfural, lactic acid, and furfural. Furthermore, the subsequent derivatization of these platform compounds and their application prospects in energy-related fields, including bio-fuels and batteries, are discussed. Finally, the current challenges in research are summarized, and future directions for the development of low-cost and high-performance catalytic systems are outlined.</div><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (189KB)</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 20250299"},"PeriodicalIF":0.0,"publicationDate":"2026-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148646780","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}
引用次数: 0
Mechanism of Ce/La/Zr doping on the structure and anti-coking performance of Ni/MgO-MgAl2O4 catalyst Ce/La/Zr掺杂对Ni/MgO-MgAl2O4催化剂结构和抗结焦性能的影响机理
燃料化学学报 Pub Date : 2026-07-01 Epub Date: 2026-07-24 DOI: 10.1016/S1872-5813(26)60672-X
Guopei ZHANG, Cong WANG, Xiaoyang ZHANG, Zhaomin LI
{"title":"Mechanism of Ce/La/Zr doping on the structure and anti-coking performance of Ni/MgO-MgAl2O4 catalyst","authors":"Guopei ZHANG,&nbsp;Cong WANG,&nbsp;Xiaoyang ZHANG,&nbsp;Zhaomin LI","doi":"10.1016/S1872-5813(26)60672-X","DOIUrl":"10.1016/S1872-5813(26)60672-X","url":null,"abstract":"<div><div>Dry reforming of methane (DRM), which simultaneously converts CH<sub>4</sub> and CO<sub>2</sub> into syngas, represents a promising strategy for greenhouse gas mitigation and carbon-neutral feedstock production. However, Ni-based catalysts commonly suffer from severe sintering and carbon deposition under high-temperature, leading to rapid deactivation. In this work, MgO-MgAl<sub>2</sub>O<sub>4</sub> composite supports are employed to regulate Ni loading. Ce, La and Zr are introduced as promoters to investigate their effects on DRM activity, structural stability, and surface oxygen species. The results show that an optimal Ni loading of 12.5% offers highest CH<sub>4</sub> and CO<sub>2</sub> conversions. Although the introduction of promoters slightly suppresses catalytic activity in the low-temperature region, they substantially modify the local structural order of the support and the metal-support interfacial environment, thereby improving NiO dispersion and increasing the concentration of surface oxygen vacancies and active oxygen species (O<sub>β</sub>). These changes enhance CO<sub>2</sub> adsorption-activation and effectively suppress carbon deposition. After 20 h of DRM reaction, the Ce-promoted catalyst exhibits the smallest Ni particle growth (6.23→8.07 nm) and the lowest carbon deposition, demonstrating superior structural stability and anti-coking capability. This study elucidates how Ce, La and Zr promoters enhance the resistance to sintering and coking through interfacial electronic modulation and improved oxygen storage/release capacity, offering valuable guidelines for the rational design of highly stable Ni-based DRM catalysts.</div><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (83KB)</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 20250383"},"PeriodicalIF":0.0,"publicationDate":"2026-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148646784","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}
引用次数: 0
Reaction network database for fast pyrolysis of vanillyl alcohol based on molecular wavefunction descriptors 基于分子波函数描述符的香草醇快速热解反应网络数据库
燃料化学学报 Pub Date : 2026-07-01 Epub Date: 2026-07-24 DOI: 10.1016/S1872-5813(26)60710-4
Jingyuan SHI, Chenchen LI, Xiaoxue CHENG, Qifan LING, Mao MU, Shuang WANG, Ding JIANG
{"title":"Reaction network database for fast pyrolysis of vanillyl alcohol based on molecular wavefunction descriptors","authors":"Jingyuan SHI,&nbsp;Chenchen LI,&nbsp;Xiaoxue CHENG,&nbsp;Qifan LING,&nbsp;Mao MU,&nbsp;Shuang WANG,&nbsp;Ding JIANG","doi":"10.1016/S1872-5813(26)60710-4","DOIUrl":"10.1016/S1872-5813(26)60710-4","url":null,"abstract":"<div><div>Lignin pyrolysis is a promising avenue for the sustainable production of high-value phenolic chemicals. Nevertheless, unraveling the intricate radical reaction network remains a major bottleneck to optimizing product selectivity. This work constructs a standardized DFT computational database, which systematically describes the fast pyrolysis of vanillyl alcohol at 823.15 K. The database features out three key components, including primary reaction pathways, thermodynamic energy barriers, and atomic-level electronic fingerprints. Ultimately, the construction of this database not only provides an important reference for data-driven catalyst development, but also lays a theoretical foundation for the precise regulation of lignin depolymerization.</div><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (213KB)</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 20250400"},"PeriodicalIF":0.0,"publicationDate":"2026-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148660199","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}
引用次数: 0
Construction of calcium-manganese composite desulfurizer for synergistic removal of SO2/Hg0 协同脱除SO2/Hg0的钙锰复合脱硫剂的构建
燃料化学学报 Pub Date : 2026-07-01 Epub Date: 2026-07-24 DOI: 10.1016/S1872-5813(26)60656-1
Shuaipeng LIU, Dalai LI, Zihan REN, Jie LIU, Lidong WANG
{"title":"Construction of calcium-manganese composite desulfurizer for synergistic removal of SO2/Hg0","authors":"Shuaipeng LIU,&nbsp;Dalai LI,&nbsp;Zihan REN,&nbsp;Jie LIU,&nbsp;Lidong WANG","doi":"10.1016/S1872-5813(26)60656-1","DOIUrl":"10.1016/S1872-5813(26)60656-1","url":null,"abstract":"<div><div>Under the carbon neutrality strategy, biomass boilers have emerged as key facilities for renewable energy utilization, yet are characterized by low-concentration SO<sub>2</sub> emissions. Ca-based dry desulfurization presents a promising technology for biomass boiler flue gas purification due to its compact structure, low capital investment and simple operation and maintenance. However, it is generally limited by the low adsorbent utilization and insufficient desulfurization efficiency. Herein, this study developed a novel Ca-Mn composite adsorbent through a synergistic strategy integrating F127 surfactant to optimize dispersion and Mn loading to enhance oxidation efficiency. The resulting adsorbent not only significantly increased the breakthrough sulfur capacity of the Ca-based material but also markedly improved the synergistic removal of Hg<sup>0</sup>. It was demonstrated that the introduction of Mn elements and F127 effectively suppressed the agglomeration of Ca(OH)<sub>2</sub> crystallites and induced an oxygen vacancy-rich structure, while simultaneously optimizing the pore structure of the adsorbent. The modified adsorbent exhibited the enlarged specific surface area and pore volume, which favored to enhance the reaction mass transfer and effectively prevent the pore blockage and coverage of active sites by desulfurization products. The Mn sites and oxygen vacancies formed catalytic centers, which not only accelerated the desulfurization reaction by promoting SO<sub>2</sub> oxidation but also enabled the adsorbent to couple with Hg<sup>0</sup> catalytic oxidation functionality. Consequently, the simultaneous removal of SO<sub>2</sub> and Hg<sup>0</sup> was significantly enhanced on the Ca-Mn composite adsorbent.</div><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (143KB)</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 20250277"},"PeriodicalIF":0.0,"publicationDate":"2026-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148646786","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}
引用次数: 0
0
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
相关产品
×
本文献相关产品
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:604180095
Book学术官方微信
小红书