燃料化学学报最新文献

{"title":"A density functional theory study of polarons on different TiO2 surfaces","authors":"Zhiqun SHI ,&nbsp;Xueqing GONG","doi":"10.1016/S1872-5813(24)60489-5","DOIUrl":"10.1016/S1872-5813(24)60489-5","url":null,"abstract":"<div><div>Polarons are widely considered to play a crucial role in the charge transport and photocatalytic performance of materials, but the mechanisms of their formation and the underlying driving factors remain a matter of controversy. This study delves into the formation of polarons in different crystalline forms of TiO₂ and their connection with the materials’ structure. By employing density functional theory calculations with on-site Coulomb interaction correction (DFT + U), we provide a detailed analysis of the electronic polarization behavior in the anatase and rutile forms of TiO₂. We focus on the polarization properties of defect-induced and photoexcited excess electrons on various TiO₂ surfaces. The results reveal that the defect electrons can form small polarons on the anatase TiO₂(101) surface, while on the rutile TiO₂(110) surface, both small and large polarons (hybrid-state polarons) are formed. Photoexcited electrons are capable of forming both small and large polarons on the surfaces of both crystal types. The analysis indicates that the differences in polaron distribution are primarily determined by the intrinsic properties of the crystals; the structural and symmetry differences between anatase and rutile TiO₂ lead to the distinct polaron behaviors. Further investigation suggests that the polarization behavior of defect electrons is also related to the arrangement of electron orbitals around the Ti atoms, while the polarization of photoexcited electrons is mainly facilitated by the lattice distortions. These findings elucidate the formation mechanisms of different types of polarons and may contribute to understanding the performance of TiO₂ in different fields.</div></div>","PeriodicalId":15956,"journal":{"name":"燃料化学学报","volume":"52 12","pages":"Pages 1877-1888"},"PeriodicalIF":0.0,"publicationDate":"2024-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143137307","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":"Cu-based heterojunction catalysts for electrocatalytic nitrate reduction to ammonia","authors":"Yitao HUANG ,&nbsp;Minghao GUAN ,&nbsp;Jiyuan PEI ,&nbsp;Yongyi SONG ,&nbsp;Tao WU ,&nbsp;Shuandi HOU ,&nbsp;Anhui LU","doi":"10.1016/S1872-5813(24)60491-3","DOIUrl":"10.1016/S1872-5813(24)60491-3","url":null,"abstract":"<div><div>Copper-based catalysts have garnered wide attention in the field of electrocatalytic nitrate reduction for ammonia production due to their low hydrogen precipitation activity and high ammonia selectivity. However, they still face challenges pertaining of poor stability and low activity, which hinder their further application. Herein, we present a Cu₂O/Cu heterojunction catalyst supported on nitrogen-doped porous carbon for nitrate reduction. High resolution transmission electron microscopy (HRTEM) and X-ray Diffraction (XRD) results confirm the presence of Cu₂O/Cu heterojunctions, which serve as an active phase in catalysis. The nitrogen-doped porous carbon as a carrier not only enhances the catalyst's stability, but also facilitates the exposure and dispersion of active sites. At −1.29 V (<em>vs.</em> RHE), the maximum production rate of ammonia reaches 8.8 mg/(mg·h) with a Faradaic efficiency of 92.8%. This study also elucidates the effect of Cu₂O-to-Cu ratio in the heterojunction on catalytic performance, thereby providing valuable insights for designing efficient nitrate reduction catalysts for ammonia production.</div></div>","PeriodicalId":15956,"journal":{"name":"燃料化学学报","volume":"52 12","pages":"Pages 1857-1864"},"PeriodicalIF":0.0,"publicationDate":"2024-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143137305","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":"Hetero-interfaces coupling between FeS and Co3S4 with enhanced electrocatalytic activity in water/seawater splitting","authors":"Zhan ZHAO ,&nbsp;Jiao LI ,&nbsp;Kelei HUANG ,&nbsp;Xiangchao MENG","doi":"10.1016/S1872-5813(24)60490-1","DOIUrl":"10.1016/S1872-5813(24)60490-1","url":null,"abstract":"<div><div>Heterojunction catalysts composed of transition metal sulfides exhibited excellent potentials in electrocatalytic water splitting. Herein, we have designed a FeS/Co₃S₄ heterojunction catalyst for hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) in alkaline water/seawater solution. Three-dimensional nanoarrays were grown on nickel foam, and the successful synthesis of heterojunction endowed excellent activity to the catalyst. In alkaline water/seawater solution, the low overpotentials (at current density of 10 mA/cm²) of HER were 120.3 and 135.6 mV and the low overpotentials of OER were 212 and 232 mV, respectively. This work provided an effective method for highly-efficiently electrocatalytic splitting of water via fabrication of heterojunction.</div></div>","PeriodicalId":15956,"journal":{"name":"燃料化学学报","volume":"52 12","pages":"Pages 1865-1876"},"PeriodicalIF":0.0,"publicationDate":"2024-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143137306","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":"Distribution of volatile composition from co-pyrolysis of NMH coal and dealkaline lignin","authors":"Yang LI ,&nbsp;Bowen WU ,&nbsp;Zhipeng YU ,&nbsp;He YANG ,&nbsp;Lijun JIN ,&nbsp;Haoquan HU","doi":"10.1016/S1872-5813(24)60471-8","DOIUrl":"10.1016/S1872-5813(24)60471-8","url":null,"abstract":"<div><div>Experimental studies on co-pyrolysis of coal and lignin are carried out on a fixed-bed reactor to investigate composition and transformation of the co-pyrolysis products. The results show that co-pyrolysis reduces yield of char and promotes yield of gas, the maximum pyrolysis gas yield increases by 33.1%. Co-pyrolysis has a significant promotion effect on generation of CH₄ and CO. The interaction between the pyrolyzed volatile fractions of coal and lignin shows the most pronounced interaction at a coal to lignin mixing ratio of 1:1, and the pyrolysis tar yield shows a positive synergistic effect. Guaiacols are converted to monophenols and bisphenols during the co-pyrolysis process. Content of monophenols and bisphenols increase by 2.9% and 9.8%, respectively, while content of guaiacols decreases by 5.1% compared with the theoretically calculated values. The breakage of carbonyl and carboxyl groups, and the interaction with volatile components are enhanced, which inhibits formation of ethers, aldehydes and acids, and promotes generation of phenols, release of oxygenated gases and stabilization of pyrolysis tar. The introduction of lignin into coal pyrolysis also significantly promotes the upgrading of tar in which light components is nearly 90%.</div></div>","PeriodicalId":15956,"journal":{"name":"燃料化学学报","volume":"52 11","pages":"Pages 1594-1603"},"PeriodicalIF":0.0,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142723032","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":"Enhancing photo-generated carriers transfer of K-C3N4/UiO-66-NH2 with Er doping for efficient photocatalytic oxidation of furfural to furoic acid","authors":"Haocun WANG,&nbsp;Lingtao LIU,&nbsp;Junjie BIAN,&nbsp;Chunhu LI","doi":"10.1016/S1872-5813(24)60469-X","DOIUrl":"10.1016/S1872-5813(24)60469-X","url":null,"abstract":"<div><div>Biomass-derived platform molecules, such as furfural, are abundant and renewable feedstock for valuable chemical production. It is critical to synthesize highly efficient photocatalysts for selective oxidation under visible light. The Er@K-C₃N₄/UiO-66-NH₂ catalyst was synthesized using a straight-forward hydrothermal technique, and exhibited exceptional efficiency in the photocatalytic oxidation of furfural to furoic acid. The catalyst was thoroughly characterized, confirming the effective adjustment of the band gap energy of Er@K-C₃N₄/UiO-66-NH₂. Upon the optimized reaction conditions, the conversion rate of furfural reached 89.3%, with a corresponding yield of furoic acid at 79.8%. The primary reactive oxygen species was identified as ·O− 2 from ESR spectra and scavenger tests. The incorporation of Er and K into the catalyst enhanced the photogenerated carriers transfer rate, hence increasing the separating efficiency of photogenerated electron-hole pairs. This study expands the potential applications of rare earth element doped <em>g</em>-C₃N₄ in the photocatalytic selective oxidation of furfurans.</div></div>","PeriodicalId":15956,"journal":{"name":"燃料化学学报","volume":"52 11","pages":"Pages 1617-1628"},"PeriodicalIF":0.0,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142723033","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":"Controllable synthesis of CuAlO2 via solid-phase method and its catalytic performance for methanol steam reforming to hydrogen","authors":"Shaojun QING ,&nbsp;Xun SUN ,&nbsp;Xinglong LI ,&nbsp;Lei WANG ,&nbsp;Zhiwei WU ,&nbsp;Jianguo WANG","doi":"10.1016/S1872-5813(24)60473-1","DOIUrl":"10.1016/S1872-5813(24)60473-1","url":null,"abstract":"<div><div>This study explores the controllable synthesis of CuAlO₂ using copper hydroxide and pseudo-boehmite powders as raw materials via a simple solid-phase ball milling method, along with its catalytic performance investigation in methanol steam reforming (MSR). Various catalysts were prepared under different conditions, such as calcination temperature, calcination atmosphere, and heating rate. Characterization techniques including BET, XRD, XPS, SEM and H₂-TPR were employed to analyze the samples. The results revealed significant effects of calcination temperature on the phase compositions, specific surface area, reduction performance, and surface properties of the CA-<em>T</em> catalysts. Based on the findings, a synthesis route of CuAlO₂ via the solid-phase method was proposed, highlighting the importance of high calcination temperature, nitrogen atmosphere, and low heating rate for CuAlO₂ formation. Catalytic evaluation data demonstrated that CuAlO₂ could catalyze MSR without pre-reduction, with the catalytic performance of CA-<em>T</em> catalysts being notably influenced by calcination temperature. Among the prepared catalysts, the CA-1100 catalyst exhibited the highest catalytic activity and stability. The findings of this study might be useful for the further study of the catalytic material for sustained release catalysis, including the synthesis of catalytic materials and the regulation of sustained release catalytic performance.</div></div>","PeriodicalId":15956,"journal":{"name":"燃料化学学报","volume":"52 11","pages":"Pages 1641-1651"},"PeriodicalIF":0.0,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142723030","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":"Architecture of core-shell Ce-OMS-2@CeO2 catalyst and its SCR activity and SO2+H2O tolerance performance at low-temperature","authors":"Geyu DAI,&nbsp;Yuewang PENG,&nbsp;Chao YU,&nbsp;Bihong LÜ,&nbsp;Xiaomin WU,&nbsp;Guohua JING","doi":"10.1016/S1872-5813(24)60465-2","DOIUrl":"10.1016/S1872-5813(24)60465-2","url":null,"abstract":"<div><div>It is a challenge to develop highly sulfur dioxide and water (SO₂+H₂O) resistance for the low-temperature selective catalytic reduction (SCR) catalysts of nitrogen oxide (NO_<em>x</em>) in the non-electric-power industry. In this paper, core-shell and loaded type of Ce-OMS-2 complexes (Ce-OMS-2@CeO₂ and CeO₂/Ce-OMS-2) were successfully prepared. Their textural properties were characterized and catalytic performance were carried out. The results showed that the core-shell Ce-OMS-2@CeO₂ material could maintain the mesoporous structure and significantly improve the mass transfer and adsorption of the reaction gas NO, thus improving the SCR efficiency. On the contrary, for the loaded CeO₂/Ce-OMS-2 catalyst, large amounts of CeO₂ deposited on the surface of Ce-OMS-2 and blocked the mesoporous structure. Furthermore, SO₂ reacted with CeO₂/Ce-OMS-2 to form lots of metal sulfate (manganese sulfate or cerium sulfate), which led to the deactivation of the active Mn sites. Therefore, the CeO₂/Ce-OMS-2 catalyst exhibited the low SCR activity and poor SO₂+H₂O tolerance during the SCR reaction. We also clarify the reason for the anti-sulfur of core-shell Ce-OMS-2@CeO₂ catalyst. In the presence of SO₂ and H₂O, SO₂ could easily react with NH₃ and H₂O to produce ammonium bisulfate (NH₄HSO₄, ABS) on the surface of the Ce-OMS-2 and CeO₂/Ce-OMS-2 catalysts. Then ABS can be physically deposited on the surface of the catalysts, thus blocking the active Mn sites to participate in the SCR reaction. Interesting, for the core-shell Ce-OMS-2@CeO₂ catalyst, the formed ABS could significantly be decomposed at low temperature, leading to the exposure of surface active Mn sites of the catalyst. Herein, it could maintain the efficient SCR performance over the Ce-OMS-2@CeO₂ catalyst. A dynamic balance of ABS formation and decomposition was achieved over Ce-OMS-2@CeO₂ even at low temperatures, which hindered the SO₂ poisoning during the NH₃-SCR reaction. As expected, the core-shell Ce-OMS-2@CeO₂ catalyst showed excellent SCR performance and SO₂+H₂O resistance (~100% NO conversion\tin the temperature range of 100–200 °C without SO₂, ~80% NO conversion for 4 h in the presence of SO₂). This work provides an effective strategy for the development of efficient and stable Mn-based low-temperature SCR catalysts.</div></div>","PeriodicalId":15956,"journal":{"name":"燃料化学学报","volume":"52 11","pages":"Pages 1686-1695"},"PeriodicalIF":0.0,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142723035","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 effects of calcination temperature and dispersants on the catalytic performance of Co0.8Cu0.2/CNC for the hydrolysis of ammonia borane to hydrogen","authors":"Rong LI ,&nbsp;Youhua ZUO ,&nbsp;Licheng XU ,&nbsp;Junfeng HUA ,&nbsp;Jiajia FENG ,&nbsp;Lixin XU ,&nbsp;Mingfu YE ,&nbsp;Chao WAN","doi":"10.1016/S1872-5813(24)60462-7","DOIUrl":"10.1016/S1872-5813(24)60462-7","url":null,"abstract":"<div><div>Ammonia borane (NH₃BH₃, AB) is considered as an ideal hydrogen storage material for portable hydrogen production. In this paper, a bimetallic carbon cube (Co_0.8Cu_0.2/CNC) catalyst was prepared by high-temperature calcination of the Co_0.8Cu_0.2-ZIF precursor, which was obtained by stirring the reactants at room temperature. In addition, the microstructure and composition of the catalyst were investigated using various characterization methods. The change regularity of the catalyst was explored through the single-variable method. The results showed that the addition of a small amount of Cu had a stabilizing effect on the cubic morphology of the Co_0.8Cu_0.2/CNC catalyst. When the dispersant was CTAB and the calcination temperature was 873 K, the activation energy (<em>E</em>_a) for catalyzing the hydrolysis of AB to hydrogen was 50.79 kJ/mol with the transition frequency (TOF) value as high as 23.37 min^–1. Moreover, the catalyst could still catalyze the complete hydrolysis of AB to hydrogen after 25 cycles, which indicated that the catalyst had good stability performance.</div></div>","PeriodicalId":15956,"journal":{"name":"燃料化学学报","volume":"52 11","pages":"Pages 1736-1744"},"PeriodicalIF":0.0,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142723039","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 Ni/ZnCo2O4@ZnO composite metal oxide adsorbent and its adsorption desulfurization and regeneration performance","authors":"Pu DAI ,&nbsp;Mengya GUO ,&nbsp;Hui GE ,&nbsp;Caimei FAN ,&nbsp;Xuekuan LI ,&nbsp;Rui LI ,&nbsp;Mingxing TANG","doi":"10.1016/S1872-5813(24)60463-9","DOIUrl":"10.1016/S1872-5813(24)60463-9","url":null,"abstract":"<div><div>Metal Co was introduced into ZnO by co-precipitation to form composite metal oxides as the desulfurization agent with different Co contents, with which the desulfurization activity and regeneration performance were investigated. The systematic characterization of the structure and properties of the desulfurization agent using XRD, TEM, N₂ adsorption and desorption, XPS and H₂-TPR confirmed that the composite metal oxide desulfurization agent had the Ni/ZnCo₂O₄@ZnO structure. The formation of ZnCo₂O₄ in the composite metal oxides desulfurization agent facilitated the particle size reduction, dispersion enhancement and specific surface area increase of the desulfurization agent, which also acted as an adsorbent for H₂S indicated by the XRD analysis, improving the sulfur adsorption capacity of the desulfurization agent. The desulfurization performance of all the composite metal oxide desulfurization agents was higher than that of Ni/ZnO, in which the desulfurization agent NZCo-3 with a molar ratio of Zn:Co of 1:1 exhibited the optimal desulfurization performance, and the desulfurization rate was 100% at a reaction temperature of 300 °C, a hydrogen pressure of 3 MPa, a mass-air velocity of 2.2 h^–1, and a hydrogen-oil ratio of 300, and the excellent desulfurization performance was maintained after 6 cycles. The results of this study provide new ideas for the rational design of Ni/ZnO desulfurization agent to improve its desulfurization and regeneration performance.</div></div>","PeriodicalId":15956,"journal":{"name":"燃料化学学报","volume":"52 11","pages":"Pages 1706-1714"},"PeriodicalIF":0.0,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142723037","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":"In-situ photodeposition of co-catalyst Ni2P on CdS for photocatalytic conversion of ethanol for synergistic hydrogen production","authors":"Yiming LIU ,&nbsp;Jingjing MIAO ,&nbsp;Wanggang ZHANG ,&nbsp;Aili WEI ,&nbsp;Jian WANG","doi":"10.1016/S1872-5813(24)60493-7","DOIUrl":"10.1016/S1872-5813(24)60493-7","url":null,"abstract":"<div><div>In this study, Ni₂P/CdS composites were constructed by depositing non-precious metal co-catalyst Ni₂P on a one-dimensional network of CdS using a simple <em>in-situ</em> photodeposition method. The prepared photocatalysts promoted the decomposition of ethanol into high-value-added products while generating hydrogen. The composite photoanodes loaded with the Ni₂P co-catalysts showed significantly higher ethanol conversion and hydrogen production in the visible light region, which was almost three times higher than that of pure CdS. The main products of photocatalytic ethanol production are acetaldehyde (AA) and 2,3-butanediol (2,3-BDA). Compared with CdS, the selectivity of the composite photocatalysts for converting ethanol to acetaldehyde was significantly improved (62% to 78%). Characterization of the prepared photocatalysts confirmed that the loading of Ni₂P co-catalysts on CdS not only broadened the optical region of the catalysts for trapping light but also effectively promoted the separation and transfer of charge carriers, which significantly improved the photocatalytic efficiency of ethanol conversion and hydrogen production in the catalysts. It has been proven through Electron Paramagnetic Resonance testing that loading a Ni₂P co-catalyst on CdS is beneficial for the adsorption of hydroxyethyl radicals (*CH(OH)CH₃), thereby further improving the selectivity of acetaldehyde. This study plays an important role in the rational design of composite catalyst structures and the introduction of co-catalysts to improve catalyst performance, promote green chemistry, advocate a low-carbon society, and promote sustainable development.</div></div>","PeriodicalId":15956,"journal":{"name":"燃料化学学报","volume":"52 11","pages":"Pages 1629-1640"},"PeriodicalIF":0.0,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142723034","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}