Catalysis LettersPub Date : 2024-10-07DOI: 10.1007/s10562-024-04819-3
Gabrielle P. de Assis, Vinícius S. Silva, Mateus V. C. da Silva, Amanda B. S. Rangel, Leandro G. Aguiar, Larissa de Freitas
{"title":"Employment of Magnetic Poly(Styrene-co-Triethylene Gycol Dimethacrylate) as an Immobilization Matrix for Lipase G: Application of Hexyl Oleate Synthesis and Kinetic Study","authors":"Gabrielle P. de Assis, Vinícius S. Silva, Mateus V. C. da Silva, Amanda B. S. Rangel, Leandro G. Aguiar, Larissa de Freitas","doi":"10.1007/s10562-024-04819-3","DOIUrl":"10.1007/s10562-024-04819-3","url":null,"abstract":"<div><p>This study aimed to synthesize the emollient ester hexyl oleate by enzymatic catalysis using lipase G from <i>Penicillium camemberti</i> immobilized on the magnetic copolymer poly(styrene-<i>co</i>-triethylene glycol dimethacrylate) (STY-TEGDMA-M). For this, an experimental study was carried out on esterification reactions conducted in solvent-free medium, and the collected data were used to construct a mathematical model. The physical properties of the immobilized derivative were evaluated by scanning electron microscopy and Fourier-transform infrared spectroscopy. The results confirmed that lipase G was successfully immobilized onto the support, with a catalytic activity of 564.63 U g<sup>−1</sup>. The biocatalyst showed optimum performance at 45 °C, reaching 82% conversion after 48 h of reaction. A chromatographic method was used to confirm the formation of hexyl oleate. A thermal stability assay was conducted, showing that the biocatalyst retained 87% of its initial activity after 4 h of incubation at 60 °C. Mathematical modeling was based on the ping-pong bi-bi kinetic mechanism. The best model was selected according to the lowest value of the corrected Akaike information criterion (AIC<sub>C</sub> = 124.776). The model revealed equilibrium constant values (<i>K</i><sub>eq</sub>) ranging from 0.87 to 14.57, maximum rates of the forward reaction ranging from 0.088 to 0.090 mol L<sup>−1</sup> min<sup>−1</sup>, and a maximum rate of the reverse reaction of 0.021 mol L<sup>−1</sup> min<sup>−1</sup>.</p><h3>Graphical Abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":508,"journal":{"name":"Catalysis Letters","volume":null,"pages":null},"PeriodicalIF":2.3,"publicationDate":"2024-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142518491","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Catalysis LettersPub Date : 2024-10-02DOI: 10.1007/s10562-024-04831-7
Zongli Ren, Zhongwei Zhao, Xin Ma, Weiwei Zhang
{"title":"Construction of Magnetically Retrievable g-C3N4/CeO2-Fe3O4-Reduced Graphene Oxide Composites With Enhanced Visible-Light Photocatalytic Activity And Antibacterial Properties","authors":"Zongli Ren, Zhongwei Zhao, Xin Ma, Weiwei Zhang","doi":"10.1007/s10562-024-04831-7","DOIUrl":"10.1007/s10562-024-04831-7","url":null,"abstract":"<div><p>Construction of multi-interface contact step-scheme (S-scheme) photocatalyst is a promising pathway to achieve high-electron transfer efficiency for photodegradation estrone and congo red. In this paper, g-C<sub>3</sub>N<sub>4</sub> is chosen as the main photocatalyst, CeO<sub>2</sub> nanosheet with the unique Ce<sup>4+</sup> → Ce<sup>3+</sup> conversion performance and Fe<sub>3</sub>O<sub>4</sub>-Reduced graphene oxide are loaded onto the g-C<sub>3</sub>N<sub>4</sub> surface to bulid 2D-2D magnetic photocatalyst. The 2D–2D magnetic photocatalyst structure imparts reusability by magnetic retrieval and at the same time Fe<sub>3</sub>O<sub>4</sub>-Reduced graphene oxide acts as an efficient host for g-C<sub>3</sub>N<sub>4</sub>/CeO<sub>2</sub> composite photocatalyst. The photocatalytic performance is examined using etsrone and congo red. Photodegradation studies show the CeO<sub>2</sub>/g-C<sub>3</sub>N<sub>4</sub>/ Fe<sub>3</sub>O<sub>4</sub>- Reduced graphene oxide a composite catalyst can degrade 71% of estrone, 92% of congo red and 89% phenanthrene, Free radical scavenger test shows superoxide and hydroxyl radical species play a major role in the degradation. Furthermore, it is demonstrated that the magnetic CeO<sub>2</sub>/g-C<sub>3</sub>N<sub>4</sub>/ Fe<sub>3</sub>O<sub>4</sub>-Reduced graphene oxide possesses strong antibacterial properties against Proteus mirabilis and Escherichia coli. A three-factor-three-level Box–Behnken design (BBD) was selected to optimize three greatly influential parameters: light irradiation time (min), The quality of photocatalyst(mg) and pollution concentration(ppm) by response surface methodology. It is expected that CeO<sub>2</sub>/g-C<sub>3</sub>N<sub>4</sub>/ Fe<sub>3</sub>O<sub>4</sub>- Reduced graphene oxide can be used as a 2D–2D magnetic photocatalyst for to achieve its valorization, which have very broad development prospects in the field of environmental remediation or catalysis.</p><h3>Graphical Abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":508,"journal":{"name":"Catalysis Letters","volume":null,"pages":null},"PeriodicalIF":2.3,"publicationDate":"2024-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142518489","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Catalysis LettersPub Date : 2024-10-01DOI: 10.1007/s10562-024-04812-w
Ayman A. Ghfar, Firas Abdulrasool Hashem Albadran, Xiaoliang Liu
{"title":"Construction and Characterization of Magnetic Fe3O4 Nanoparticles Supported Palladium Complex: Research on Synthesis of Aryl Nitriles and Tetrazoles","authors":"Ayman A. Ghfar, Firas Abdulrasool Hashem Albadran, Xiaoliang Liu","doi":"10.1007/s10562-024-04812-w","DOIUrl":"10.1007/s10562-024-04812-w","url":null,"abstract":"<div><p>During the last decade, research on the preparation of nano-catalysts, especially magnetic nano-catalysts, and their application in chemical reactions has become an attractive topic in organic synthesis. Nitriles are valuable compounds that are important in industrial, biological, and pharmaceutical processes. On the other hand, tetrazoles are heterocyclic compounds that have valuable pharmacological and biological properties. Therefore, developing new, environmentally friendly, and efficient catalytic systems for synthesizing nitriles and tetrazoles is needed. In this research work, we successfully fabricated Pd (0) complex immobilized on Fe<sub>3</sub>O<sub>4</sub> nanoparticles modified with 3-amino-2-(aminomethyl)propanoic acid and imidazole [Fe<sub>3</sub>O<sub>4</sub>@SiO<sub>2</sub>-AAPA/Imid-Pd(0)] and investigated its catalytic activity in the preparation of aryl nitriles and 5-substituted-1H-tetrazoles from aryl iodides. In this attractive methodology, we first prepared different aryl nitrile derivatives from the cyanation of aryl halides and then prepared a broad range of 5-substituted-1H-tetrazoles through the condensation of the as-prepared aryl nitriles with sodium azide. The experimental results revealed that this catalyst could be reused for more than 8 consecutive runs without losing activity. Among the outstanding features of this method for the synthesis of aryl nitriles and tetrazoles, the following can be mentioned: the synthesis of products with high yields in suitable times, performing the reactions in an environmentally friendly solvent, the applicability of the method for a wide range from the substrates, easy separation of the Fe<sub>3</sub>O<sub>4</sub>@SiO<sub>2</sub>-AAPA/Imid-Pd(0) catalyst from the reaction mixture and high reusability of the catalyst.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":508,"journal":{"name":"Catalysis Letters","volume":null,"pages":null},"PeriodicalIF":2.3,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142518351","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Catalysis LettersPub Date : 2024-09-30DOI: 10.1007/s10562-024-04811-x
Ahmed S. Al-Fatesh, Ramakrishna Chava, Saba M. Alwan, Ahmed A. Ibrahim, Anis H. Fakeeha, Jehad K. Abu-Dahrieh, Ahmed Yagoub Elnour, Ahmed E. Abasaeed, Othman Al-Othman, Srinivas Appari
{"title":"Effect of Ga-Promoted on Ni/Zr + Al2O3 Catalysts for Enhanced CO2 Reforming and Process Optimization","authors":"Ahmed S. Al-Fatesh, Ramakrishna Chava, Saba M. Alwan, Ahmed A. Ibrahim, Anis H. Fakeeha, Jehad K. Abu-Dahrieh, Ahmed Yagoub Elnour, Ahmed E. Abasaeed, Othman Al-Othman, Srinivas Appari","doi":"10.1007/s10562-024-04811-x","DOIUrl":"10.1007/s10562-024-04811-x","url":null,"abstract":"<div><p>In this study, zirconia-modified alumina support (S) was used to investigate Ga-promoted Ni catalysts for dry reforming of methane (DRM). The catalysts (Ni + (0–3) wt% Ga/S) were prepared using the wet impregnation method and calcined at 700 °C for 3 h. The inclusion of Ga enhanced the surface area, basicity, and metal-support interaction of the Ni-Ga/S catalysts. Smaller Ni particles containing Ga were seen in the TEM. The most active and stable catalyst was Ni + 2.0 Ga/S, having a conversion of 35% CO<sub>2</sub> and 28% CH<sub>4</sub> at 600 °C and displaying less (17%) carbon deposition. Furthermore, the DRM process was optimized by a mathematical model. The model determined the optimal conditions as follows: temperature (800 °C), gas flow rate (GHSV—30,000 ml h<sup>−1</sup>gcat<sup>−1</sup>), and methane to carbon dioxide ratio (1:1). The model predicts CH<sub>4</sub> and CO<sub>2</sub> conversions of 76.76% and 82.0%, respectively, and an H<sub>2</sub>/CO ratio of 1.02, compared to experimental results showing CH<sub>4</sub> conversion at 74.56%, CO<sub>2</sub> conversion at 83.25%, and an H<sub>2</sub>/CO ratio of 1.01. The model demonstrates excellent agreement with the experimental observations, exhibiting less than 3% error.</p><h3>Graphical Abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":508,"journal":{"name":"Catalysis Letters","volume":null,"pages":null},"PeriodicalIF":2.3,"publicationDate":"2024-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10562-024-04811-x.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142519160","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Catalysis LettersPub Date : 2024-09-25DOI: 10.1007/s10562-024-04828-2
Yanping Yang, Tongming Su, Xinling Xie, Xuan Luo, Hongbing Ji, Jin-Chung Sin, Sze-Mun Lam, Zuzeng Qin
{"title":"Preparation of Cu–Al2O3–TiO2–Ti3C2/HZSM-5 Catalysts for Catalytic CO2 Hydrogenation to Dimethyl Ether","authors":"Yanping Yang, Tongming Su, Xinling Xie, Xuan Luo, Hongbing Ji, Jin-Chung Sin, Sze-Mun Lam, Zuzeng Qin","doi":"10.1007/s10562-024-04828-2","DOIUrl":"10.1007/s10562-024-04828-2","url":null,"abstract":"<div><p>To develop efficient catalysts for CO<sub>2</sub> hydrogenation to dimethyl ether, Cu–Al<sub>2</sub>O<sub>3</sub>–TiO<sub>2</sub>–Ti<sub>3</sub>C<sub>2</sub>/HZSM-5 bifunctional catalysts were prepared by the surfactant PVP-assisted coprecipitation. The influence of Ti<sub>3</sub>C<sub>2</sub> on Cu–Al<sub>2</sub>O<sub>3</sub>-based catalysts was investigated. The characterization results revealed that slight oxidation of the Ti<sub>3</sub>C<sub>2</sub> surface generated highly dispersed TiO<sub>2</sub> nanoparticles that the doping of TiO<sub>2</sub>‒Ti<sub>3</sub>C<sub>2</sub> in the Cu‒Al<sub>2</sub>O<sub>3</sub> catalyst increased the specific surface area of the catalyst and promoted the formation and growth of Cu nanoparticles, and that strong interactions occurred between TiO<sub>2</sub>‒Ti<sub>3</sub>C<sub>2</sub> and the Cu components. The number of oxygen vacancies at the interface between TiO<sub>2</sub>‒Ti<sub>3</sub>C<sub>2</sub> and Cu increased by 17%, and the electronic kinetic energy of Cu<sup>0</sup> decreased by 0.1 eV, with the electron-rich oxygen vacancies transferring electrons to Cu<sup>2+</sup> ions and maintaining more Cu species in lower oxidation states. Reactions were carried out at 260 °C and 3.0 MPa with a gaseous hourly space velocity (GHSV) of 1500 cm<sup>3</sup>‧g<sup>−1</sup>‧h<sup>−1</sup> using Cu–Al<sub>2</sub>O<sub>3</sub>–TiO<sub>2</sub>–Ti<sub>3</sub>C<sub>2</sub>/HZSM-5 with 5.0 wt% Ti<sub>3</sub>C<sub>2</sub> as the hydrogenation catalyst, which provided a CO<sub>2</sub> conversion of 26.8% with 57.8% selectivity for DME.</p><h3>Graphical Abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":508,"journal":{"name":"Catalysis Letters","volume":null,"pages":null},"PeriodicalIF":2.3,"publicationDate":"2024-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142518731","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Catalysis LettersPub Date : 2024-09-25DOI: 10.1007/s10562-024-04797-6
Wenfeng Wu, Xiaofang Liu, Lei Zha, Xiangyu Xie, Anqun Su, Chuanwu Xiong, Weiye Yang, Lin Yu, Xiao Zhou, Yicheng Ding
{"title":"Influence of HCl in Photo-catalyzed Oxidation of Cyclohexane with Decatungstate or PMo12-nVn","authors":"Wenfeng Wu, Xiaofang Liu, Lei Zha, Xiangyu Xie, Anqun Su, Chuanwu Xiong, Weiye Yang, Lin Yu, Xiao Zhou, Yicheng Ding","doi":"10.1007/s10562-024-04797-6","DOIUrl":"10.1007/s10562-024-04797-6","url":null,"abstract":"<div><p>Decatungstate ((nBu<sub>4</sub>N)<sub>4</sub>W<sub>10</sub>O<sub>32</sub>, marked as DTs) and PMo<sub>12-n</sub>V<sub>n</sub> could be easily synthesized via polymerization in acidic aqueous solution. They can efficiently catalyze the oxidation of cyclohexane to afford cyclohexanone and cyclohexanol under visible light, affording about 30% conversion in the presence of additive HCl. This is the first example to show the influence of HCl on oxidizing capacity for DTs and PMo<sub>12-n</sub>V<sub>n</sub>. It was found that PMo<sub>12-n</sub>V<sub>n</sub> could induce the generation of chlorine radical in the presence of HCl, playing a significant role to realize the oxidation of cyclohexane.</p><h3>Graphical Abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":508,"journal":{"name":"Catalysis Letters","volume":null,"pages":null},"PeriodicalIF":2.3,"publicationDate":"2024-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142518734","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Catalysis LettersPub Date : 2024-09-25DOI: 10.1007/s10562-024-04832-6
Juan Tapia-P., Jaime Gallego, Oscar Gamba, Juan F. Espinal
{"title":"Correction to: Insight into the Interaction of PerovskiteLike Surfaces (LaMnO3 and LaCoO3) with Ar, H2, CO, and O2 through NAPXPS Analysis","authors":"Juan Tapia-P., Jaime Gallego, Oscar Gamba, Juan F. Espinal","doi":"10.1007/s10562-024-04832-6","DOIUrl":"10.1007/s10562-024-04832-6","url":null,"abstract":"","PeriodicalId":508,"journal":{"name":"Catalysis Letters","volume":null,"pages":null},"PeriodicalIF":2.3,"publicationDate":"2024-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10562-024-04832-6.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142453005","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Catalysis LettersPub Date : 2024-09-22DOI: 10.1007/s10562-024-04825-5
Jin-Qin Zhong, Zi-Peng Li, Dong-Dong Ren, Jian-Xiang Guo, Ji-Jin Wang, Lin-Yang Zhang, Na Liu
{"title":"Deactivation Mechanism of Potassium on the γ-Fe2O3 Catalysts for SCR Reaction: A DFT Study","authors":"Jin-Qin Zhong, Zi-Peng Li, Dong-Dong Ren, Jian-Xiang Guo, Ji-Jin Wang, Lin-Yang Zhang, Na Liu","doi":"10.1007/s10562-024-04825-5","DOIUrl":"10.1007/s10562-024-04825-5","url":null,"abstract":"<div><p>The presence of alkali metals in flue gas can lead to catalyst poisoning, which can significantly impact the de-NOx efficiency of the catalyst. There is a lack of specific studies on the influence of potassium (K) poisoning on the efficiency of γ-Fe<sub>2</sub>O<sub>3</sub>. In this study, the mechanism of K poisoning on the γ-Fe<sub>2</sub>O<sub>3</sub> surface was studied based on DFT, and the influence of K on molecular adsorption and SCR reaction process was analyzed. The results show that the K<sub>2</sub>O and KCl provide O, K, and Cl ions when deposited on the catalyst surface. The adsorption and dehydrogenation processes of NH3 were enhanced to varying degrees near the O and Cl iron sites, but the subsequent generation and decomposition of NH<sub>2</sub>NO were inhibited. On the sites near K cations, the adsorption, dehydrogenation, and subsequent SCR reaction processes of NH<sub>3</sub> are hindered, and the adverse effects on the reaction are greater on the Fe sites closer to K. As well as the presence of K can to some extent promote the adsorption of NO and O<sub>2</sub>.</p><h3>Graphical Abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":508,"journal":{"name":"Catalysis Letters","volume":null,"pages":null},"PeriodicalIF":2.3,"publicationDate":"2024-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142519081","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Catalysis LettersPub Date : 2024-09-22DOI: 10.1007/s10562-024-04815-7
Bishwajit Saikia
{"title":"Preparation and Application of WELAN to Pd(OAc)2-Catalyzed Suzuki–Miyaura Cross-Coupling Reaction","authors":"Bishwajit Saikia","doi":"10.1007/s10562-024-04815-7","DOIUrl":"10.1007/s10562-024-04815-7","url":null,"abstract":"<div><p>An extremely efficient green protocol for palladium acetate-catalysed ligand-free Suzuki–Miyaura cross-coupling reactions of aryl/heteroaryl bromides with aryl/substitute aryl boronic acids in neat ‘Water Extract of Leaf Ash of Neem’ (WELAN)’ was developed. This method offers a simple, mild, efficient and highly cost-effective alternative to the existing protocols since the reaction proceeds in natural feedstock WELAN at room temperature in air at very short reaction times (5–60 min) under ligand/external base/promoter/organic medium free conditions. Here WELAN has been found to be the effective base and reaction medium for this cross-coupling reaction with high turnover number (TON). This manuscript also theoretically depicts the probable mechanism of WELAN catalysed cross-coupling reaction.</p><h3>Graphical Abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":508,"journal":{"name":"Catalysis Letters","volume":null,"pages":null},"PeriodicalIF":2.3,"publicationDate":"2024-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142518526","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Catalysis LettersPub Date : 2024-09-21DOI: 10.1007/s10562-024-04823-7
Hong Wang, Yunfei Ma, Chongyang Zhao, JinKun Bai, Kangrong Lai
{"title":"Effects of M-Doping and Oxygen Vacancy on the Electronic and Photocatalytic Water-Splitting Properties of α-BiNbO4 (M = Mo, W)","authors":"Hong Wang, Yunfei Ma, Chongyang Zhao, JinKun Bai, Kangrong Lai","doi":"10.1007/s10562-024-04823-7","DOIUrl":"10.1007/s10562-024-04823-7","url":null,"abstract":"<div><p>Based on the first-principles density-functional theory, formation energies, transition energy levels of M (M = Mo, W) doped α-BiNbO<sub>4</sub> systems are studied. The calculation results show that the donor defects form easily under Bi-rich condition. Of these, the W<sub>int</sub> (W interstitial) and Mo<sub>int</sub> (Mo interstitial) are the two main defects that lead to n-type conductivity. Then, the electronic structures of M-mono-doped and M/O<sub>vac</sub> (O vacancy)-codoped α-BiNbO<sub>4</sub> were investigated. Our results show that the band gap of W<sub>int</sub>/O<sub>vac</sub>-codoped α-BiNbO<sub>4</sub> is reduced by 0.43 eV, and the conduction band minimum and valence band maximum are reduced by 0.20 and 0.23 eV, respectively, compared to pure α-BiNbO<sub>4</sub>, with less driving force required for the redox reaction process and then an increased redox rate. The α-BiNbO<sub>4</sub> with W<sub>int</sub>+O<sub>vac</sub> defects with n-type conductivity has good photocatalytic activity in water splitting.</p><h3>Graphical Abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":508,"journal":{"name":"Catalysis Letters","volume":null,"pages":null},"PeriodicalIF":2.3,"publicationDate":"2024-09-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142518498","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}