燃料化学学报最新文献

{"title":"Characteristics of the sustained release of Cu-Al spinel pretreated by different methods for hydrogen production from methanol steam reforming","authors":"Kunyun WU ,&nbsp;Shiyu SU ,&nbsp;Xia WANG ,&nbsp;Yingqi ZHAO ,&nbsp;Caishun ZHANG ,&nbsp;Jiao HAN ,&nbsp;Yuehong ZHANG ,&nbsp;Xiaoning HOU ,&nbsp;Lei ZHANG ,&nbsp;Zhixian GAO","doi":"10.1016/S1872-5813(24)60523-2","DOIUrl":"10.1016/S1872-5813(24)60523-2","url":null,"abstract":"<div><div>In this paper, three methods, namely hydrothermal, Al modification and acid washing, were used to modify Cu-Al spinel catalyst, and then the catalysts were characterized by XRD, BET, H₂-TPR and XPS techniques. In conjunction with the performances of methanol steam reforming, the effects of surface composition and structure on the catalytic behaviors of the sustained release process were investigated. The results showed that new crystalline phase formed and surface species changed after the hydrothermal treatment, while Al-modification and acid-treated catalysts didn't change the crystalline phase composition, but the surface Al/Cu ratio and the distribution of Cu species changed. Based on the characterization data of the released Cu, it could be inferred that all the three treatments led to variations of the microscopic surface structure, thus exhibiting different sustained release catalytic behaviors. Specifically, the hydrothermal treatment enhanced the catalytic activity, while Al-modification and acid-treated catalysts showed inferior activity but showing obvious sustained release behavior. The findings of this paper provide a basis for further studies on the surface modification of the Cu-Al spinel catalyst.</div></div>","PeriodicalId":15956,"journal":{"name":"燃料化学学报","volume":"53 7","pages":"Pages 1050-1060"},"PeriodicalIF":0.0,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144696624","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":"Evolution of hydrogen cyanide generated from polyacrylonitrile pyrolysis based on TG-LAS","authors":"Jinting HAN ,&nbsp;Xinging MENG ,&nbsp;Gengqian WANG ,&nbsp;Xiaocong SUN ,&nbsp;Yali TIAN ,&nbsp;Xiaohu HE ,&nbsp;Xuanbing QIU ,&nbsp;Chuanliang LI ,&nbsp;Yuanyang WANG","doi":"10.1016/S1872-5813(24)60528-1","DOIUrl":"10.1016/S1872-5813(24)60528-1","url":null,"abstract":"<div><div>An on-line detection system for detecting hydrogen cyanide (HCN) of polyacrylonitrile (PAN) pyrolysis based on thermogravimetric-tunable diode laser absorption spectroscopy (TG-TDLAS) is constructed. Taking advantage of the characteristics that HCN has a relatively high absorption intensity at a wavelength of 1531.156 nm and that common gases in the background gas in this wavelength band cause less interference, concentration of HCN is obtained by demodulating the second harmonic of the absorption signal. By a high-precision flow controller and dilution proportioning with 99.99% standard nitrogen gas, five standard gases in the range of 20×10^–6–100×10^–6 mol/mol are obtained. The demodulated second harmonic signal is linearly fitted with a correlation coefficient of 0.9975. Effects of four different relative molecular mass of PANs and three heating rates on the pyrolysis were analyzed. The relationship between sample weight loss rate and amount of HCN released was studied to explore non-isothermal pyrolysis kinetics of PAN. A three-stage pyrolysis kinetic model is established by dividing pyrolysis temperature stages, and the activation energies and frequency factors of different relative molecular mass at different heating rates are calculated, respectively. The results show that the higher the molecular weight and the higher the viscosity, the smaller the HCN release. HCN release and PAN weight loss rate in the first and third stages are larger than that in the second stage. It provides a certain experimental basis for further study of HCN generation mechanism in PAN pyrolysis.</div></div>","PeriodicalId":15956,"journal":{"name":"燃料化学学报","volume":"53 7","pages":"Pages 1112-1122"},"PeriodicalIF":0.0,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144696671","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":"Solution loss behavior of cokes and its kinetics under hydrogen-enriched atmosphere","authors":"Jingchong YAN,&nbsp;Kaixiang MA,&nbsp;Rong GE,&nbsp;Zhiping LEI,&nbsp;Zhanku LI,&nbsp;Weidong ZHANG,&nbsp;Shibiao REN,&nbsp;Zhicai WANG,&nbsp;Hengfu SHUI","doi":"10.1016/S1872-5813(25)60532-9","DOIUrl":"10.1016/S1872-5813(25)60532-9","url":null,"abstract":"<div><div>Hydrogen-enriched ironmaking presents a promising approach to mitigate coke consumption and carbon emission in blast furnace (BF) operations. This work investigated the relationship between the structural features of cokes and their reactivity towards solution loss (SL), especially under hydrogen-enriched atmospheres. Six cokes were characterized, and their SL behaviors were examined under varying atmospheres to elucidate the effects of hydrogen enrichment. The results indicate that an increase in fixed carbon content leads to a decrease in the coke reactivity index (CRI) and an increase in coke strength after reaction (CSR), in the CO₂ atmosphere, the CSR of coke increases from 35.76%−62.83%, while in the 90CO₂/10H₂ atmosphere, the CSR of coke increases from 65.67%−84.09%. There is a good linear relationship between CRI and microcrystalline structure parameters of coke. Cokes with larger crystalline size, lower amorphous content, and smaller optical texture index (OTI) values show enhanced resistance to degradation and maintain structural integrity in BF. Kinetic analysis performed with the shifted-modified-random pore model (S-MRPM) reveals that alterations in pore structure and intrinsic mineral composition significantly influence the reaction rate. The introduction of a small amount of water vapor raises SL rates, whereas a minor addition of hydrogen (&lt;10%) decelerates SL due to its incomplete conversion to water vapor and the reduced partial pressure of the gasifying agent. Thermodynamic calculations also indicate that the introduced hydrogen does not convert into the same fraction of water vapor. The shift from chemical reaction control to gas diffusion control as the rate-determining step with rising temperatures during SL process was confirmed, and the introduction of hydrogen does not notably alter SL behavior. This result demonstrated that introducing a small amount of hydrogen (&lt;10%) can mitigate SL rates, thereby enhancing coke strength and reducing coke consumption and carbon emissions.</div></div>","PeriodicalId":15956,"journal":{"name":"燃料化学学报","volume":"53 7","pages":"Pages 1123-1136"},"PeriodicalIF":0.0,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144696672","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":"Research progress on antimony selenide photocathode for photocatalytic water splitting","authors":"Wen LI ,&nbsp;Shuaishuai ZHU ,&nbsp;Zengneng MA ,&nbsp;Yi ZHENG ,&nbsp;Jing ZHANG","doi":"10.1016/S1872-5813(24)60529-3","DOIUrl":"10.1016/S1872-5813(24)60529-3","url":null,"abstract":"<div><div>The <em>p</em>-type semiconductor antimony selenide (Sb₂Se₃), with high absorption coefficient (&gt; 10⁵ cm^–1) in the visible region, band gap of about 1.1 eV, simple binary composition with fixed orthogonal phase and low toxicity, is an excellent light absorber. So, it has been applied in photocatalytic (PEC) solar water splitting to produce hydrogen in recent years due to the excellent photoelectrochemical properties. In this work, the structure and properties of Sb₂Se₃ are outlined, focus on the development of Sb₂Se₃-based photoelectrocathodes for PEC water splitting to improve the efficiency of solar hydrogen production (STH) through morphology control, heterostructure construction, heteroatom doping and promotor modification. Then, future directions of the research for Sb₂Se₃-based photocathodes are discuss.</div></div>","PeriodicalId":15956,"journal":{"name":"燃料化学学报","volume":"53 7","pages":"Pages 1025-1037"},"PeriodicalIF":0.0,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144696845","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":"Modified ZnZrOx coupled with ZSM-5 as the catalyst for the hydrogenation of CO2 to aromatics","authors":"Yapeng BEI ,&nbsp;Xing YU ,&nbsp;Xianni BU ,&nbsp;Yuhan SUN ,&nbsp;Peng GAO","doi":"10.1016/S1872-5813(25)60535-4","DOIUrl":"10.1016/S1872-5813(25)60535-4","url":null,"abstract":"<div><div>Direct hydrogenation of CO₂ to aromatics via the methanol-mediated route over an oxide-zeolite bifunctional catalyst has received considerable attention in recent years. However, the activation of CO₂ at mild condition remains a great challenge, as it needs to conquer a high activation energy barrier due to the chemical inertness of CO₂. Herein, ZnZrO_<em>x</em> oxides were modified by a series of transition metals (M = Fe, Cu, Co, Ni) and the modified M-ZnZrO_<em>x</em> oxides were further used together with the commercial ZSM-5 zeolite to comprise the bifunctional M-ZnZrO_<em>x</em>/ZSM-5 composite catalysts for the direct hydrogenation of CO₂ to aromatics. The results indicate that the iron-modified Fe-ZnZrO_<em>x</em>/ZSM-5 catalysts have abundant oxygen vacancies which are active for the transformation CO₂ to aromatics; under 275 °C, H₂/CO₂ = 3, and a space velocity of 600 mL/(g·h), the Fe(4)-ZnZrO_<em>x</em>/ZSM-5 catalyst with an Fe mass fraction of 4% achieves a selectivity of 80.4% to aromatics, where tetramethylbenzene accounts for more than 70.4%, with a single-pass CO₂ conversion of 5.6%. A further increase of the Fe content to 8% can even improve the selectivity to aromatics (85.0%). Such observation should be useful for the design of industrial catalysts efficient for the direct conversion of CO₂ to aromatics.</div></div>","PeriodicalId":15956,"journal":{"name":"燃料化学学报","volume":"53 7","pages":"Pages 1038-1049"},"PeriodicalIF":0.0,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144696846","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":"Mechanism of NO reduction by CO over single atomic nickel catalyst: DFT and microkinetic study","authors":"Yan ZHAO ,&nbsp;Xiang LI ,&nbsp;Huanran WANG ,&nbsp;Yaming ZHU ,&nbsp;Xianchun LI","doi":"10.1016/S1872-5813(24)60527-X","DOIUrl":"10.1016/S1872-5813(24)60527-X","url":null,"abstract":"<div><div>The microscopic reaction mechanism of NO reduction by CO on the graphene-supported single-atom Ni catalyst (Ni/G) was investigated by using density functional theory (DFT) and microkinetic modeling. The results indicate that as the most probably pathway for the NO reduction by CO over the Ni/G catalyst, two NO molecules adsorb onto the Ni atoms via the Langmuir-Hinshelwood mechanism and then transform to N₂O and active oxygen (O*). Subsequently, N₂O is adsorbed on the Ni surface and reduced to N₂ and O*. Finally, CO reduces O* to form CO₂, releasing the active Ni sites. From the energy barrier perspective, the transformation of NO to N₂O and O* has a higher energy barrier, which controls the NO reduction reaction rate. From the microkinetic perspective, the reaction temperature has a significant effect on the rate of O* reduction with CO, which is lower than that of N₂O reduction. As a result, the Ni atoms are gradually occupied by O*, which may inhibit the adsorption and reduction of NO, leading to the deactivation of the Ni/G catalyst.</div></div>","PeriodicalId":15956,"journal":{"name":"燃料化学学报","volume":"53 7","pages":"Pages 1061-1071"},"PeriodicalIF":0.0,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144696625","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":"Preparation of Sm-doped Cu-Ce high sulphur-resistant CO oxidation catalysts by combustion co-precipitation method","authors":"Liang ZHANG ,&nbsp;Yajiao LI ,&nbsp;Na WANG ,&nbsp;Huidong XIE ,&nbsp;Kaiyue YANG ,&nbsp;Chang YANG ,&nbsp;Chengmin GE","doi":"10.1016/S1872-5813(25)60536-6","DOIUrl":"10.1016/S1872-5813(25)60536-6","url":null,"abstract":"<div><div>Cu-Ce catalysts have been extensively studied owing to their excellent low-temperature CO oxidation activity. However, they are prone to deactivation in the presence of both water vapor and sulfur. In this study, Ce-Cu-Sm CO oxidation catalysts with enhanced sulfur resistance were synthesized by Sm doping using three methods: combustion, co-precipitation, and acid solution synergistic co-precipitation. The mechanism underlying the improved sulfur resistance was investigated using XRD, TEM, N₂ adsorption and desorption, XPS, H₂-TPR, and CO-TPD techniques. The results revealed that, under the coexistence of 1% CO, 10% H₂O, and 0.01% SO₂, the 20Ce-5Cu-4Sm-CG catalyst (prepared via acid solution synergistic co-precipitation) maintained a 100% CO oxidation efficiency for 220 min at 220 °C and a space velocity of 60000 mL/(g·h). After 280 min, the performance of the 20Ce-5Cu-4Sm-CG catalyst decreased to 70%, which was 1.3 times and 2.5 times higher than that of the 20Ce-5Cu-4Sm-C and 20Ce-5Cu-C catalysts prepared by the co-precipitation method, respectively. Characterization analysis revealed that Sm doping increased the CeO₂ crystal size to a certain extent and reduced the specific surface area of the catalyst. However, it also enhanced the concentrations of Ce³⁺, Cu⁺, and surface oxygen atoms, as well as the ratio of O_α and the number of oxygen vacancies in the CeO₂ lattice, which collectively improved the ability of the catalyst to oxidize CO under sulfur-containing atmosphere. The acid solution combustion synergistic co-precipitation method not only enhanced these five key properties for CO oxidation mentioned above, but also facilitated the formation of coordination complexes with the acid solution and Sm ions during combustion. These complexes were incorporated into the CeO₂ lattice to form a homogeneous solid solution, which made the catalyst particle size more uniform and the specific surface area larger, and eliminated the adverse effects of Sm doping on the surface structure. As a result, the oxidation ability of the catalyst was further improved. In summary, the 20Ce-5Cu-4Sm catalyst, prepared via the acid solution combustion and co-precipitation method, exhibits excellent sulfur resistance and enhances the performance of non-precious metal oxide CO oxidation catalysts for applications in sulfur-containing environments.</div></div>","PeriodicalId":15956,"journal":{"name":"燃料化学学报","volume":"53 7","pages":"Pages 1081-1092"},"PeriodicalIF":0.0,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144696670","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":"Research progress in catalytic conversion of lignin to produce liquid fuels","authors":"Yixiang WU ,&nbsp;Ying XU ,&nbsp;Xu ZENG ,&nbsp;Liming LU ,&nbsp;Jianchun JIANG","doi":"10.1016/S1872-5813(25)60539-1","DOIUrl":"10.1016/S1872-5813(25)60539-1","url":null,"abstract":"&lt;div&gt;&lt;div&gt;Lignin is recognized as the most abundant renewable aromatic polymer in nature with the highest concentration of benzene ring structures, and it stands out for its eco-friendly, sustainable, and biodegradable properties. The valorization of lignin through biorefinery strategies to produce aromatic compounds, which are subsequently converted into tailored lignin-derived liquid fuels via catalytic hydrogenation, deoxygenation, and other upgrading processes, has become a central focus in comprehensive biomass utilization research. This article systematically reviews the fundamental aspects and technological advancements in lignin-to-fuel conversion. Initially, it elaborates on the basic structural units of lignin—primarily the three phenylpropane monomers (guaiacyl, syringyl, and p-hydroxyphenyl units)—and their diverse interunit linkages, including β-O-4, α-O-4, 4-O-5, β-β, β-5, and 5-5 bonds, which collectively contribute to lignin's structural complexity and recalcitrance. These linkages dictate the depolymerization challenges and influence the selection of conversion pathways. Subsequently, it comprehensively reviews the principal technical pathways for manufacturing bio-based liquid fuels from lignin, particularly detailing three strategic approaches for producing liquid-phase products: lignin gasification-Fischer-Tropsch synthesis by gasifying lignin into syngas (CO/H&lt;sub&gt;2&lt;/sub&gt;) and then catalytically reassembling into liquid hydrocarbons, lignin pyrolysis liquefaction involving thermal decomposition at 400–800 °C under inert conditions to yield bio-oil, and lignin liquid-phase catalytic conversion by employing solvents and catalysts to depolymerize lignin into monomers under milder conditions. Special emphasis is placed on analyzing key technologies in fuel production, including catalytic hydrodeoxygenation (HDO) and carbon-carbon coupling reactions. The discussion critically evaluates current technological limitations and challenges in lignin-to-fuel conversion, highlighting two pivotal technical bottlenecks requiring urgent resolution: the design and optimization of more stable and efficient catalytic systems, and the improvement of separation/purification processes for lignin depolymerization products. Furthermore, building upon contemporary research trends in bio-liquid fuels, the paper proposes that future investigations should prioritize the development of high-carbon-number cyclic aviation biofuels and high-density biodiesel derived from lignin. These directions are particularly promising given lignin's unique aromatic structure and high energy density characteristics, which align well with the stringent performance requirements of advanced transportation fuels. The analysis underscores the necessity for interdisciplinary collaboration between catalysis science, process engineering, and materials chemistry to overcome existing barriers. Specifically, the development of multifunctional catalysts capable of simultaneously act","PeriodicalId":15956,"journal":{"name":"燃料化学学报","volume":"53 7","pages":"Pages 994-1008"},"PeriodicalIF":0.0,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144696897","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":"Hydrodesulfurization of dibenzothiophene over NiMoP/Al2O3 bimetallic phosphide catalyst","authors":"Liangliang ZHANG ,&nbsp;Jiaping LU ,&nbsp;Wanxi LI ,&nbsp;Boqiong LI ,&nbsp;Cailong XUE ,&nbsp;Hefei KANG ,&nbsp;Yajie LIU","doi":"10.1016/S1872-5813(24)60530-X","DOIUrl":"10.1016/S1872-5813(24)60530-X","url":null,"abstract":"<div><div>Preparation of highly active hydrodesulfurization catalysts is extremely meaningful for the sulfur removal from thiophene substances. In this work, commercial nano-Al₂O₃ with mesoporous structure supported monometallic phosphide (NiP/Al₂O₃ and MoP/Al₂O₃) and bimetallic phosphide (NiMoP/Al₂O₃ with various Ni/Mo molar ratio) catalysts are successfully prepared by temperature-programmed reduction. X-ray diffraction (XRD) result shows the Ni/Mo molar ratio affect the crystal phase in catalysts. Scanning electron microscopy (SEM), transmission electron microscopy (TEM) and X-ray photoelectron spectroscopy (XPS) characterizations co-confirm the interact between Ni and Mo elements in bimetallic phosphide. Catalyst evaluation in hydrodesulfurization of dibenzothiophene shows that bimetallic phosphide samples exhibit better catalytic performance than monometallic phosphide. 62.1% conversion and 86.3% biphenyl selectivity with 30 h stability are achieved over NiMoP/Al₂O₃ (Ni/Mo=1:1) catalyst at 400 °C under 3 MPa H₂. All characterization results demonstrate that the improved activity of bimetallic phosphide owes to the Ni-Mo synergistic effect in NiMoP/Al₂O₃ (Ni/Mo=1:1) catalyst. This finding provides a guide to the design of bimetallic catalyst with synergistic effect.</div></div>","PeriodicalId":15956,"journal":{"name":"燃料化学学报","volume":"53 7","pages":"Pages 1072-1080"},"PeriodicalIF":0.0,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144696668","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":"The reactivity of CO with different lattice oxygens on Cu doped CeO2(111): A DFT study","authors":"Yuan LI ,&nbsp;Yisong ZHENG ,&nbsp;Hao WANG ,&nbsp;Honghao WANG ,&nbsp;Caishun ZHANG ,&nbsp;Shaozheng HU ,&nbsp;Jiao HAN ,&nbsp;Lei ZHANG ,&nbsp;Zhixian GAO","doi":"10.1016/S1872-5813(24)60512-8","DOIUrl":"10.1016/S1872-5813(24)60512-8","url":null,"abstract":"<div><div>The adsorption of CO on different lattice oxygen sites in Cu doped CeO₂(111) was studied by DFT method, and the geometrical structure and electronic properties of adsorption systems were analyzed. The results showed that CO interacted with lattice oxygen on the first layer formed CO₂. However, when adsorbed on the second layer lattice oxygen, carbonate species were formed with the participation of first layer lattice oxygens, i.e., CO co-adsorbed on first and second layer lattice oxygens. For the second layer adsorption, the absolute CO adsorption energy was big on the Oss nearby Cu. This kind of carbonates was thermodynamically stable, and it was attributed to the facilitation of Cu on CO adsorption, manifested by an electron migration behavior from the C 2<em>p</em> orbitals to the Cu 3<em>d</em> orbitals. However, the absolute CO adsorption energy on the Oss away from Cu was small. Compared to the formation of carbonates, the formation CO₂ had very small absolute adsorption energy, suggesting the formed carbonates on second layer was stable. Further, when CO adsorbed on the systems with a carbonate, the absolute CO adsorption energy was significantly smaller than that of the non-carbonated system, indicating that the formation of carbonates inhibited CO oxidation on Cu/CeO₂(111). Therefore, the formation of carbonates was unfavorable for CO oxidation reaction on Cu/CeO₂(111). The results of this study provide theoretical support for the negative effect of CO₂ on ceria-based catalysts.</div></div>","PeriodicalId":15956,"journal":{"name":"燃料化学学报","volume":"53 6","pages":"Pages 906-917"},"PeriodicalIF":0.0,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144331443","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}