燃料化学学报最新文献

{"title":"Theoretical calculations of pyridine adsorption on the surfaces of Ti, Zr, N doped graphene","authors":"Jucai WANG,&nbsp;Ke TANG,&nbsp;Xiaodi SUN,&nbsp;Xin HONG","doi":"10.1016/S1872-5813(24)60440-8","DOIUrl":"10.1016/S1872-5813(24)60440-8","url":null,"abstract":"<div><p>In this paper, the adsorption behavior of pyridine, a typical basic nitrogen compound in diesel oil, on Ti-doped, Zr-doped, N-doped and intrinsic graphene has been investigated by density functional methods. The corresponding adsorption energy, adsorption configurations, Mulliken charge transfer, differential charge density and density of states were discussed. The results show that doping graphene with metal atoms such as Ti or Zr can significantly obviously enhance the adsorption energy between pyridine and graphene surfaces, while non-metal N doping has a relatively minor effect. The magnitude of the adsorption energy of pyridine on the surfaces of graphene modified with different atoms follows the order: Ti-doped&gt;Zr-doped&gt;N-doped&gt;intrinsic graphene. Pyridine interacts with Ti- or Zr-doped graphene through N−Ti, N−Zr and π−π interactions, while with N-doped and intrinsic graphene, it interacts via N−N, C−N and π−π interactions. There are significantelectron transfer and chemical bond formation between pyridine and metal-doped (Ti, Zr) graphene surfaces, indicating chemical adsorption. However, there is no chemical bond formation with non-metal N-doped graphene and intrinsic graphene, suggesting physical adsorption in these cases. Overall, pyridine exhibits more stable adsorption on the surfaces of Ti, Zr-doped graphene.</p></div>","PeriodicalId":15956,"journal":{"name":"燃料化学学报","volume":"52 8","pages":"Pages 1162-1172"},"PeriodicalIF":0.0,"publicationDate":"2024-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141950010","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 promotional effects of ZrO2 modification on the activity and selectivity of Co/SiC catalysts for Fischer-Tropsch synthesis","authors":"Min WANG ,&nbsp;Shupeng GUO ,&nbsp;Jinshan XU ,&nbsp;Liuzhong LI ,&nbsp;Congbiao CHEN ,&nbsp;Zhongyi MA ,&nbsp;Litao JIA ,&nbsp;Bo HOU ,&nbsp;Debao LI","doi":"10.1016/S1872-5813(24)60439-1","DOIUrl":"10.1016/S1872-5813(24)60439-1","url":null,"abstract":"<div><p>Co/SiC catalysts have exhibited excellent performance in Fischer-Tropsch synthesis reaction. However, few research focuses on investigating the effect of SiC supports surface properties of on catalyst performance. In this study, ZrO₂ was utilized to modify the SiC surface, leading to the preparation of a series of Co-ZrO₂/SiC catalysts. The physicochemical properties of the catalyst were comprehensively analyzed by using N₂ adsorption, XRD, H₂-TPR, XPS analyses. Catalytic performance was evaluated using a fixed bed reactor, shedding light on the effect of ZrO₂ modified SiC support on cobalt-based Fischer-Tropsch synthesis catalysts. The results indicated that ZrO₂ surface modification on SiC resulted in an enhanced reduction degree of Co/SiC catalysts. Additionally, ZrO₂ exhibited strong interaction with the amorphous phase on the SiC surface, thereby weakening the interaction between Co and the amorphous phase. This led to an increase in the electron density of cobalt species, consequently improving the selectivity of Co/SiC catalysts towards long-chain hydrocarbons.</p></div>","PeriodicalId":15956,"journal":{"name":"燃料化学学报","volume":"52 8","pages":"Pages 1088-1094"},"PeriodicalIF":0.0,"publicationDate":"2024-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141950008","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 Ni0.6Cu0.4O/NC catalyst and its catalytic performance for hydrogen production from hydrolysis of ammonia borane","authors":"Rong LI ,&nbsp;Youhua ZUO ,&nbsp;Junfeng HUA ,&nbsp;Siyu HAO ,&nbsp;Lixin XU ,&nbsp;Mingfu YE ,&nbsp;Chao WAN","doi":"10.1016/S1872-5813(24)60436-6","DOIUrl":"10.1016/S1872-5813(24)60436-6","url":null,"abstract":"<div><p>Ammonia borane (NH₃BH₃, AB) is an ideal feedstock with high hydrogen storage capacity. In this paper, nitrogen-containing carbon material (Ni_0.6Cu_0.4O/NC) catalyst was prepared by high-temperature carbonization of Ni/Cu-ZIF precursor under nitrogen atmosphere. The microstructure as well as the composition of the as-prepared catalyst were characterized. In addition, the catalytic performance of the catalyst was tested under reaction conditions. The results showed that the activation energy (<em>E</em>_a) for hydrolysis of AB over Ni_0.6Cu_0.4O/NC catalyst was 56.8 kJ/mol with TOF value as high as 1572.2 h^–1. The hydrogen production could be approximated as a zero-order reaction with respect to the concentration of AB, and a one-order reaction with respect to the amount of catalyst. The catalyst still maintained good activity after ten cycles, indicating the good stability.</p></div>","PeriodicalId":15956,"journal":{"name":"燃料化学学报","volume":"52 8","pages":"Pages 1184-1192"},"PeriodicalIF":0.0,"publicationDate":"2024-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141950172","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":"Theoretical Study on the Pyrolysis Mechanism of the Lignin Dimer Model Compound Catalyzed by Alkaline Earth Metal Ions Ca2+ and Mg2+","authors":"Jiang Xiaoyan ,&nbsp;Li Yiming ,&nbsp;Tang Li ,&nbsp;Du Xiaojiao ,&nbsp;Dai Lanhua ,&nbsp;Hu Bin","doi":"10.1016/S1872-5813(24)60441-X","DOIUrl":"https://doi.org/10.1016/S1872-5813(24)60441-X","url":null,"abstract":"<div><p>It is essential to investigate the influence of alkaline earth metals on the pyrolysis mechanism and resulting products of lignin to enhance the efficient thermochemical conversion and utilization of lignin or biomass. In this study, the density functional theory method was used to simulate the pyrolytic reaction pathways of a β-O-4 type lignin dimer model compound (1-methoxy-2-(4-methoxyphenethoxy)benzene, mc) affected by alkaline earth metal ions Ca²⁺ and Mg²⁺. The computational findings suggest that Ca²⁺ and Mg²⁺ tend to combine with the oxygen atom at the C_β position and the oxygen atom on the methoxy group of the lignin dimer model compound, forming stable complexes that modify the bond lengths of the C_α–C_β and C_β–O bonds and affect their pyrolysis energy barriers. During the catalytic pyrolysis process, the presence of Ca²⁺ and Mg²⁺ can promote the concerted decomposition reaction, leading to increased production of products like 1-methoxy-4-vinylbenzene, 2-methoxyphenol and catechol. Meanwhile, they can suppress homolytic cleavage reactions of the C_β–O and C_α–C_β bonds, thereby hindering the formation of other products such as 1-ethyl-4-methoxybenzene and 2-hydroxybenzaldehyde.</p></div>","PeriodicalId":15956,"journal":{"name":"燃料化学学报","volume":"52 7","pages":"Pages 959-966"},"PeriodicalIF":0.0,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141478866","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":"Impact of B-site cations of MgX2O4 (X=Cr, Fe, Mn) spinels on the chemical looping oxidative dehydrogenation of ethane to ethylene","authors":"Liang Xiaocen ,&nbsp;Wang Xuemei ,&nbsp;Xing Zifan ,&nbsp;Mao Min ,&nbsp;Song Da ,&nbsp;Li Yang ,&nbsp;Long Tao ,&nbsp;Zhou Yuchao ,&nbsp;Chen Peili ,&nbsp;He Fang","doi":"10.1016/S1872-5813(24)60434-2","DOIUrl":"https://doi.org/10.1016/S1872-5813(24)60434-2","url":null,"abstract":"<div><p>Chemical looping oxidative dehydrogenation (CL-ODH) provides a multifunctional conversion platform that can take advantage of the selective oxidation of lattice oxygen in oxygen carrier to achieve high-valued ethane to ethylene conversion. In this study, we explored the effect of B-site element in MgX₂O₄ (X=Cr, Fe, or Mn) spinel-type oxygen carriers on the performance of ethane CL-ODH. The properties test and characterization of MgX₂O₄ spinel were tested by fixed bed and H₂-TPR, O₂-TPD, TG, <em>in-situ</em> Raman, SEM, and TEM. The results showed that because MgCr₂O₄ only released a small amount of adsorbed surface oxygen, it tended to catalyze the conversion of ethane to coke and hydrogen. MgFe₂O₄ facilitated the deep oxidation of ethane into CO₂ by providing more surface lattice oxygen. Meanwhile, since a significant amount of bulk lattice oxygen was released by the MgMn₂O₄ oxygen carrier, it could burn hydrogen in a targeted manner to advance the reaction and increased ethylene’s selectivity. Thereby, MgMn₂O₄ achieved an ethane conversion of 73.72% with an ethylene selectivity of 81.46%. Furthermore, the MgMn₂O₄ catalyst demonstrated stable reactivity and an ethylene yield of about 62.00% in ethane CL-ODH over the 30 redox cycles. The screening tests indicated that the B-site elements in MgX₂O₄ spinel oxides could significantly influence their ability to supply lattice oxygen, thereby affecting their performance in ethane CL-ODH reaction.</p></div>","PeriodicalId":15956,"journal":{"name":"燃料化学学报","volume":"52 7","pages":"Pages 1006-1019"},"PeriodicalIF":0.0,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141479910","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":"Recent Contributions of Photoionization Mass Spectrometry in the Study of Typical Solid Fuel Pyrolysis","authors":"Shen Yang ,&nbsp;Cui Cunhao ,&nbsp;Liu Haoran ,&nbsp;Ren Hairong ,&nbsp;Cai Jianghuai ,&nbsp;Zhou Zhongyue ,&nbsp;Qi Fei","doi":"10.1016/S1872-5813(23)60411-6","DOIUrl":"https://doi.org/10.1016/S1872-5813(23)60411-6","url":null,"abstract":"<div><p>Pyrolysis, an economically viable method, thermochemically converts solid fuel into transportation fuels and value-added chemicals, such as clean gas, liquid fuels, and chemicals, alongside undesirable by-products. Photoionization mass spectrometry (PIMS) is a versatile technique for real-time process analysis, offering ‘soft’ ionization for complex analytes, detecting and analyzing ions during <em>in-situ</em> pyrolysis. This review focuses on recent applications of PIMS during pyrolysis of solid fuels (i.e. coal, biomass and energetic materials). It summarizes studies on mass spectrometric analysis combined with different reactors and highlights the benefits through online PIMS as a diagnostic tool for <em>in-situ</em> analysis. It provides an overview of interplay between experimental advancements and models and discusses future perspectives, potential applications in support of mechanistic studies.</p></div>","PeriodicalId":15956,"journal":{"name":"燃料化学学报","volume":"52 7","pages":"Pages 921-944"},"PeriodicalIF":0.0,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141478865","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":"Multi-site Co2P catalyst derived from soybean biomass for dehydrogenation of formic acid","authors":"Bixi WANG ,&nbsp;Zeyu LIU ,&nbsp;Yabei WU ,&nbsp;Yanyan YANG ,&nbsp;Song YANG ,&nbsp;Xun WANG ,&nbsp;Zi YE ,&nbsp;Hongliang DONG ,&nbsp;Feng ZHU ,&nbsp;Huanhuan YU ,&nbsp;Yingying LÜ ,&nbsp;Zhongliang YU","doi":"10.1016/S1872-5813(23)60410-4","DOIUrl":"https://doi.org/10.1016/S1872-5813(23)60410-4","url":null,"abstract":"<div><p>Formic acid (FA) is a sustainable liquid organic hydrogen carrier and the catalyst for hydrogen production from FA has received significant attention. However, the development of efficient non-noble metal catalysts still remains challenges. In this work, we provide a technologically rather simple and environmental-friendly strategy to synthesize Co₂P catalyst for dehydrogenation of FA by pyrolyzing soybean powder and cobalt salt. The K-containing solid bases in catalyst could act as Lewis acid sites for the HCOO⁻ intermediate adsorption while the self-doped N could act as Lewis base sites to enhance the H⁺ adsorption. The P contained in soybean could combine with Co to form Co₂P for H−C bond cleavage of HCOO⁻. At a Co(NO₃)₂·6H₂O/soybean mass ratio of 1:15, the as prepared Co₂P catalyst demonstrated a gas production rate of 237.47 mL/(g·h) and a good stability. This study provides a novel strategy to develop non-noble metal heterogeneous catalysts for FA dehydrogenation.</p></div>","PeriodicalId":15956,"journal":{"name":"燃料化学学报","volume":"52 6","pages":"Pages 883-892"},"PeriodicalIF":0.0,"publicationDate":"2024-05-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141163795","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":"Surface reaction and lattice oxygen transfer in chemical looping oxidative coupling of methane: Molecular dynamics simulations","authors":"Wanying LI,&nbsp;Liangyong CHEN","doi":"10.1016/S1872-5813(23)60412-8","DOIUrl":"https://doi.org/10.1016/S1872-5813(23)60412-8","url":null,"abstract":"<div><p>Chemical-looping oxidative coupling of methane (CL-OCM) is a promising methodology for ethylene production from methane. This article utilizes molecular dynamics (MD) simulation to assess the performance of eight metal oxide catalytic oxygen carriers in CL-OCM reactions. It also investigates the impact of reaction time and particle size on the efficiency of the most effective Mn₂O₃ COC. The results indicate that extending the reaction time appropriately enhances C₂H₄ selectivity and a C/O ratio of 1 is found to be the optimal size for Mn₂O₃-based CL-OCM. Furthermore, surface reactions and lattice oxygen transfer are analyzed by MD simulation in Mn₂O₃-based CL-OCM, providing deeply insights into the reaction mechanism. The findings reveal that the gas-phase dimerization of\u0000<span><math><msubsup><mrow><mtext>CH</mtext></mrow><mrow><mtext>3</mtext></mrow><mrow><mtext>*</mtext></mrow></msubsup></math></span> to form C₂H₆ serves as the primary carbon coupling pathway in CL-OCM. In addition, there are two other carbon coupling pathways, both initiated by\u0000<span><math><msubsup><mrow><mtext>CH</mtext></mrow><mrow><mtext>2</mtext></mrow><mrow><mtext>*</mtext></mrow></msubsup></math></span>. Methanol formation through surface combination of\u0000<span><math><msubsup><mrow><mtext>CH</mtext></mrow><mrow><mtext>3</mtext></mrow><mrow><mtext>*</mtext></mrow></msubsup></math></span> and OH* represents an initial step in CL-OCM side reactions. Therefore, inhibiting methanol formation is crucial for enhancing C₂ selectivity in CL-OCM. There exists a transformation of lattice oxygen and surface lattice oxygen plays a key role in methane activation. The quantity of lattice oxygen and difference in bulk lattice oxygen migration resistance are major factors influencing CH₄ conversion and C₂ selectivity. This study provides a new way to reaction mechanism exploration related to CL-OCM catalytic oxygen carriers.</p></div>","PeriodicalId":15956,"journal":{"name":"燃料化学学报","volume":"52 6","pages":"Pages 820-830"},"PeriodicalIF":0.0,"publicationDate":"2024-05-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141164659","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":"Study on copper-based oxygen carrier catalytic power plant flue gas deoxidation","authors":"Hao SIMA,&nbsp;Xuefeng WANG,&nbsp;Cunbao DENG","doi":"10.1016/S1872-5813(23)60409-8","DOIUrl":"https://doi.org/10.1016/S1872-5813(23)60409-8","url":null,"abstract":"<div><p>The main components of power plant flue gas are N₂, CO₂ and part O₂. Injecting power plant flue gas into mine goaf can achieve CO₂ storage and replace nitrogen injection to prevent spontaneous combustion of left coal. However, O₂ in flue gas is one of the factors causing spontaneous combustion of left coal. Therefore, it is urgent to develop an economical and effective catalyst to remove O₂ from power plant flue gas. In this study, four types of copper-based catalysts were prepared using a controllable modulating support and loading capacity through co-precipitation method. Additionally, a series of CuO/CeO₂ catalysts were prepared. The catalysts were characterized using BET, XRD, ICP, TEM, H₂-TPR and XPS to establish a structure-activity relationship of catalyst. The results showed that the addition of CeO₂ enhanced the dispersion of CuO, increased the oxygen vacancy in the catalyst, and improved the activity and reduction-oxidation performance of the catalyst. Moreover, the synergistic effect of Cu-Ce interface structure promoted the redox process, showing good activity and cycle stability. Among the catalysts, the 30CuO/CeO₂ sample showed the best catalytic deoxidation performance owing to its smallest CuO particle size, highest dispersion and oxygen vacancy concentration. The results of this study provide a reference for the development of low cost, recyclable, high activity and stability deoxidation catalysts.</p></div>","PeriodicalId":15956,"journal":{"name":"燃料化学学报","volume":"52 6","pages":"Pages 839-849"},"PeriodicalIF":0.0,"publicationDate":"2024-05-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141164661","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 catalytic decomposition of NO by Cu-ZSM-5","authors":"Huan ZHANG ,&nbsp;Liang LIU ,&nbsp;Yi-lin SHI ,&nbsp;Xiao-lei QIAO ,&nbsp;Yan JIN","doi":"10.1016/S1872-5813(24)60408-6","DOIUrl":"https://doi.org/10.1016/S1872-5813(24)60408-6","url":null,"abstract":"<div><p>Catalytic decomposition of NO by Cu-ZSM-5 has potential application. In order to reveal the mechanism of the process, the adsorption of NO over short-range Cu⁺ pairs in Cu-ZSM-5 was simulated based on density functional theory. The reaction pathways of NO decomposition assisted by the by-products N₂O and NO₂ were also proposed. The results showed that the double nuclear copper-oxygen species was an important active centre. During the reaction, the highest activation energy (171.39 kJ/mol) was required for the decomposition of the by-product NO₂ on the binuclear copper-oxygen species. While that for the decomposition of N₂O was 86.92 kJ/mol, suggesting that the decomposition of NO₂ was more difficult. The desorption energy of N₂ and O₂ were 28.43 and 100.78 kJ/mol, respectively. The rate determining step was O₂ desorption. NO acted both as a reactant and a key reductant for the redox cycle of the active centre of Cu-ZSM-5 during the process.</p></div>","PeriodicalId":15956,"journal":{"name":"燃料化学学报","volume":"52 6","pages":"Pages 831-838"},"PeriodicalIF":0.0,"publicationDate":"2024-05-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141164660","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}