Molecular Catalysis最新文献_第10页

Density effect of Re1 electronic promoter on the activity of Pt1-catalyzed hydrosilylation

IF 3.9 2区化学

Molecular Catalysis Pub Date : 2025-01-18 DOI: 10.1016/j.mcat.2025.114851

Xunzhu Jiang , Xiang-Ting Min , Xiaoli Pan , Botao Qiao

引用次数: 0

Impact of 3d-metals on M-Pt@Cu dual-atom alloy for CO2 electroreduction: Scaling descriptors

IF 3.9 2区化学

Molecular Catalysis Pub Date : 2025-01-18 DOI: 10.1016/j.mcat.2025.114845

Xue-long Zhang , Ming Chen , Wen-xian Chen , Lin-can Fang , Gui-lin Zhuang

{"title":"Impact of 3d-metals on M-Pt@Cu dual-atom alloy for CO2 electroreduction: Scaling descriptors","authors":"Xue-long Zhang , Ming Chen , Wen-xian Chen , Lin-can Fang , Gui-lin Zhuang","doi":"10.1016/j.mcat.2025.114845","DOIUrl":"10.1016/j.mcat.2025.114845","url":null,"abstract":"<div><div>Effectively reduce CO<sub>2</sub> to high-value chemicals is a crucial approach to achieving carbon neutrality. Herein, we utilized density functional theory (DFT) calculations to screen out a series of dual-atom alloys (DAAs) M-Pt@Cu, involving transition metal (TM), Pt-co-loaded on the surface of Cu(111), for electrochemical CO<sub>2</sub> reduction (eCO<sub>2</sub>RR). Concerning the electronic properties of 3d TMs (e.g. Sc, Ti, V, Cr, Mn, Fe, Co, Ni, and Zn), the dependence of the activation of *CO<sub>2</sub> and the adsorption energy of *H on the number of valence electrons shows a volcano-like relationship, shedding light on V-Pt@Cu suppressing hydrogen evolution reaction (HER) and promoting eCO<sub>2</sub>RR. Specially, the free energy calculation results reveal that V-Pt@Cu significantly inhibits the HER and directs eCO<sub>2</sub>RR towards the C<sub>2</sub> product, CH<sub>3</sub>CH<sub>3</sub>. Subsequently, catalytic simulation results under external potential demonstrated that regardless of the pH value, CH<sub>3</sub>CH<sub>3</sub> always requires a more positive potential than CH<sub>4</sub>, suggesting that products are always produced toward CH<sub>3</sub>CH<sub>3</sub> under the wide pH range. Utilizing the sure independence screening and sparsifying operation (SISSO) method, electronic descriptors have been screened out to identify the activation degree of CO<sub>2</sub> and H adsorption of M-Pt@Cu. These descriptors are closely related to the valence electron number, atomic mass, first ionization energy, and electronegativity of TM. Furthermore, the correlation analysis of these descriptors validated that the V-Pt@Cu system is a favorable catalyst for eCO<sub>2</sub>RR. The results of this study provide a new perspective for the electrocatalysis of CO<sub>2</sub> in DAAs and facilitate the rational design of effective eCO<sub>2</sub>RR electrocatalysts.</div></div>","PeriodicalId":393,"journal":{"name":"Molecular Catalysis","volume":"573 ","pages":"Article 114845"},"PeriodicalIF":3.9,"publicationDate":"2025-01-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143164455","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Titanocene dichloride-catalyzed synthesis of heterocycles accelerated by in-situ formed Lewis and Brønsted acids

IF 3.9 2区化学

Molecular Catalysis Pub Date : 2025-01-18 DOI: 10.1016/j.mcat.2025.114822

Yan-Xiu Yao , Li Tu , Xiu Wang , Ya Wu , Ya-Jun Jian , Hua-Ming Sun , Zhen-Hua Wang , Zi-Wei Gao

引用次数: 0

Strategy for photogenerated electron and hole segregation on the (001) facets of multilayer erythrocyte-like BiOCl/BiBTC

IF 3.9 2区化学

Molecular Catalysis Pub Date : 2025-01-18 DOI: 10.1016/j.mcat.2025.114853

Jingjing Wang , Zhiwei Liu , Liying Wang , Qian Liu , Zhiwei Liu , Zhenzhu Cao , Yongfeng Zhang , Shaohua Luo

引用次数: 0

Characterization of the active species in the aerobic oxidation of benzyl alcohol catalyzed by Ru/ZrO2

IF 3.9 2区化学

Molecular Catalysis Pub Date : 2025-01-16 DOI: 10.1016/j.mcat.2025.114820

Kazu Okumura, Ririka Chihara, Anas Abdullahi, Mai Kato

{"title":"Characterization of the active species in the aerobic oxidation of benzyl alcohol catalyzed by Ru/ZrO2","authors":"Kazu Okumura, Ririka Chihara, Anas Abdullahi, Mai Kato","doi":"10.1016/j.mcat.2025.114820","DOIUrl":"10.1016/j.mcat.2025.114820","url":null,"abstract":"<div><div>Ru nanoparticles and Ru acetylacetonate were loaded onto various solid supports, including Al<sub>2</sub>O<sub>3</sub>, SiO<sub>2</sub>, TiO<sub>2</sub>, ZrO<sub>2</sub>, and CeO<sub>2</sub>, and tested in the catalytic oxidation of benzyl alcohol with molecular oxygen in air. Two distinct preparation methods, involving different heat treatment protocols, were employed to activate the catalysts. Among the various supports, Ru loaded onto ZrO<sub>2</sub> and CeO<sub>2</sub> exhibited particularly high activity in the formation of benzaldehyde. The catalyst Ru/ZrO<sub>2</sub> exhibited unique redox behavior that had not been previously observed. The catalytic activity and dispersion of Ru/ZrO<sub>2</sub> changed substantially depending on the Ru loading and thermal treatment temperature. In particular, high catalytic activity was obtained when the Ru loading was <0.4 wt%. Although the catalytic activity of Ru/ZrO<sub>2</sub> catalyst was significantly reduced when reused as it was, it could be reused without loss of activity when the recovered catalyst was thermally treated in air at 973 K prior to each reuse. The catalysts were characterized using hydrogen temperature-programmed reduction (H<sub>2</sub>-TPR). For Ru/ZrO<sub>2</sub> treated below 973 K, the H<sub>2</sub>/Ru ratio observed in the H<sub>2</sub>-TPR exceeded two, suggesting the ZrO<sub>2</sub> was partially reduced with H<sub>2</sub> during H<sub>2</sub>-TPR.</div></div>","PeriodicalId":393,"journal":{"name":"Molecular Catalysis","volume":"573 ","pages":"Article 114820"},"PeriodicalIF":3.9,"publicationDate":"2025-01-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143164456","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Construction of hierarchical Ga-promoted MFI zeolite supported Ni catalyst for lignin derivatives hydrodeoxygenation

IF 3.9 2区化学

Molecular Catalysis Pub Date : 2025-01-16 DOI: 10.1016/j.mcat.2025.114848

Qian Meng , Xin Yin , Cong Liu , Xiaokun Li , Xiangjin Kong

{"title":"Construction of hierarchical Ga-promoted MFI zeolite supported Ni catalyst for lignin derivatives hydrodeoxygenation","authors":"Qian Meng , Xin Yin , Cong Liu , Xiaokun Li , Xiangjin Kong","doi":"10.1016/j.mcat.2025.114848","DOIUrl":"10.1016/j.mcat.2025.114848","url":null,"abstract":"<div><div>Fabricating highly active non-noble metal catalysts for hydrodeoxygenation of lignin derivatives is craving but still a challenge. Herein, hierarchical Ga-promoted Ni/MFI catalysts were built via hydrothermal crystallization, and utilized for the hydrodeoxygenation of vanillin to produce 2‑methoxy-4-methylphenol (MMP). The introduced Ga species were highly dispersed on series Ni/GaMFI catalysts, and framework Ga in Ni/GaMFI catalysts significantly improved the vanillin conversion and MMP selectivity by regulating the distribution of Ni nanoparticles and acid sites, which favored H<sub>2</sub> activation and cleavage of C<img>O bond. The high vanillin conversion (>99 %) and MMP selectivity (>99 %) were obtained on Ni/0.025GaMFI catalyst under the experiment conditions (150 °C, 1.5 MPa H<sub>2</sub> and 4 h), which was attributed to synergetic effect of open structural properties, dispersed Ni nanoparticles and suitable acidity. Finally, Ni/0.025GaMFI catalyst demonstrated excellent activity stability during 5 recycles and universality for hydrodeoxygenation of various lignin derivatives.</div></div>","PeriodicalId":393,"journal":{"name":"Molecular Catalysis","volume":"573 ","pages":"Article 114848"},"PeriodicalIF":3.9,"publicationDate":"2025-01-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143165516","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Production of 5,5′(oxy-bis(methylene)) bis-2-furfural from 5-hydroxymethylfurfural through the hydrogen-bonding catalysis of ionic liquids

IF 3.9 2区化学

Molecular Catalysis Pub Date : 2025-01-16 DOI: 10.1016/j.mcat.2025.114842

Wanqing Sun , Jilei Xu , Lei Li , Zhu Liu , Zuoyi Xiao , Qingda An , Jiahui Huang

{"title":"Production of 5,5′(oxy-bis(methylene)) bis-2-furfural from 5-hydroxymethylfurfural through the hydrogen-bonding catalysis of ionic liquids","authors":"Wanqing Sun , Jilei Xu , Lei Li , Zhu Liu , Zuoyi Xiao , Qingda An , Jiahui Huang","doi":"10.1016/j.mcat.2025.114842","DOIUrl":"10.1016/j.mcat.2025.114842","url":null,"abstract":"<div><div>5,5′(oxy-bis(methylene)) bis-2-furfural (OBMF) is an important biobased chemical that can be synthesized through the self-etherification of 5-hydroxymethylfurfural (HMF) in the presence of either homogeneous acid or solid acid catalysts, such as p-toluenesulfonic acid (PTSA) and molecular sieves. In previous studies, all authors believed that this process follows an acid-catalyzed mechanism, even though some argued that acid strength is not the key factor in the formation of OBMF. In this work, we present a new route for the synthesis of OBMF from HMF, utilizing hydrogen-bonding catalysis with protonated ionic liquids under metal-free conditions. [NMPH][OTf] featuring a cationic hydrogen bond donor and an anionic hydrogen bond acceptor, is effective for the self-etherification of HMF. Under the optimal conditions, the yield of OBMF reached approximately 92.4 %. Based on the results of Attenuated Total Reflectance Infrared Spectroscopy (ATR-IR), Nuclear Magnetic Resonance (NMR) and Density Functional Theory (DFT) calculation, it is determined that the cations and anions of ILs could activate the C<img>O and O<img>H bonds of HMF via hydrogen bonds respectively. This synergistically facilitates the self-etherification of two HMF molecules to form OBMF. After recycling the catalyst four times, the yield of OBMF did not decrease significantly. According to the Arrhenius law, the apparent activation energy and reaction order for [NMPH][OTf] in the self-etherification of HMF to OBMF are determined 40.7 kJ/mol and 1.0, respectively. The results suggested that [NMPH][OTf] is an excellent catalyst for the generation of OBMF from HMF. Therefore, this study offers a simple and environmentally friendly method for the production of OBMF, which holds promising potential for broad application prospect in the future.</div></div>","PeriodicalId":393,"journal":{"name":"Molecular Catalysis","volume":"573 ","pages":"Article 114842"},"PeriodicalIF":3.9,"publicationDate":"2025-01-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143165515","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Silicalite-1 confined ultrafine nickel nanocrystals for efficient photothermal catalytic methane dry reforming

IF 3.9 2区化学

Molecular Catalysis Pub Date : 2025-01-15 DOI: 10.1016/j.mcat.2025.114844

Yuhua Zhang , Qian Zhang , Yizhan Luo , Shaowen Wu

{"title":"Silicalite-1 confined ultrafine nickel nanocrystals for efficient photothermal catalytic methane dry reforming","authors":"Yuhua Zhang , Qian Zhang , Yizhan Luo , Shaowen Wu","doi":"10.1016/j.mcat.2025.114844","DOIUrl":"10.1016/j.mcat.2025.114844","url":null,"abstract":"<div><div>Full spectrum driven photothermal catalytic methane dry reforming is an effective strategy to realize the conversion of two greenhouse gases into fuels. In the meantime, metal sintering as well as carbon deposition affect the catalytic stability at high temperatures. Herein, sample of silicalite-1 molecular sieve confined ultrafine Ni nanoparticles (Ni@S-1) was prepared by one-step hydrothermal method for photothermal catalytic methane dry reforming. Only upon focused light irradiation, extremely high production of H<sub>2</sub> and CO (28.3 and 40.9 mmol g<sup>−1</sup> min<sup>−1</sup>) was achieved. The high photothermal catalytic activity is due to the photothermal conversion caused by strong plasma absorption and the activation of molecules by light irradiation. Compared with Ni loaded amorphous silicon oxide (Ni/SiO<sub>2</sub>), the strong confinement effect of S-1 enables Ni nanoparticles to maintain high dispersion and strong CO<sub>2</sub> adsorption at high temperatures, thereby improving catalytic stability. This research achievement provides an effective way to achieve efficient and stable dry reforming of methane.</div></div>","PeriodicalId":393,"journal":{"name":"Molecular Catalysis","volume":"573 ","pages":"Article 114844"},"PeriodicalIF":3.9,"publicationDate":"2025-01-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143165519","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Inorganic-organic TiO2/Bi-MOF Z-scheme heterojunction photocatalysts for promoting NO deep oxidation

IF 3.9 2区化学

Molecular Catalysis Pub Date : 2025-01-14 DOI: 10.1016/j.mcat.2025.114847

Yihong Wang, Peng Chen, Qi Zhou, Wensheng Fu

{"title":"Inorganic-organic TiO2/Bi-MOF Z-scheme heterojunction photocatalysts for promoting NO deep oxidation","authors":"Yihong Wang, Peng Chen, Qi Zhou, Wensheng Fu","doi":"10.1016/j.mcat.2025.114847","DOIUrl":"10.1016/j.mcat.2025.114847","url":null,"abstract":"<div><div>Excessive emission of nitrogen oxides (NO<sub>x</sub>) has upset the balance of the natural nitrogen cycle, leading to environmental pollution problems such as acid rain, haze and greenhouse effect. In this study, loading TiO<sub>2</sub> on the surface of bismuth-based metal MOFs was proposed to form inorganic-organic TiO<sub>2</sub>/Bi-MOF Z-scheme heterojunction composites for NO removal. The results showed that TiO<sub>2</sub>/Bi-MOF-0.3 (T/B-0.3) possessed excellent photocatalytic activity, with a single NO removal efficiency of 61.7 % for 30 min and maintained 52.5 % removal efficiency of NO even after five cycles. The boost in photocatalytic activity stems from the heterostructure of TiO<sub>2</sub> on the Bi-MOF surface, which enhances the movement and separation of photogenerated charge carriers. In addition, the formation of Z-scheme heterojunctions contributes to the production of more active species for oxidizing NO Possible NO oxidation mechanisms based on energy band structure theory, active species, and <em>in situ</em> DRIFTS are also proposed. This research may introduce an innovative approach for the development of photocatalysts aimed at addressing atmospheric pollutants.</div></div>","PeriodicalId":393,"journal":{"name":"Molecular Catalysis","volume":"573 ","pages":"Article 114847"},"PeriodicalIF":3.9,"publicationDate":"2025-01-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143165517","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Analysis of SCR properties of metal oxide catalysts enhanced by non-thermal plasma - Promoting effect of NH3

IF 3.9 2区化学

Molecular Catalysis Pub Date : 2025-01-14 DOI: 10.1016/j.mcat.2024.114812

Lin Zhu , Zheng Zhang , Xianchun Li

{"title":"Analysis of SCR properties of metal oxide catalysts enhanced by non-thermal plasma - Promoting effect of NH3","authors":"Lin Zhu , Zheng Zhang , Xianchun Li","doi":"10.1016/j.mcat.2024.114812","DOIUrl":"10.1016/j.mcat.2024.114812","url":null,"abstract":"<div><div>Traditional methods of preparing catalysts suffer from suboptimal selectivity and activity. Consequently, this study investigated the modification of iron–cerium (Fe–Ce) oxide catalysts through a non-thermal plasma technique to enhance their reaction activity. Ammonia (NH<sub>3</sub>), utilized as the reaction atmosphere during plasma treatment, plays a crucial role in enhancing denitration performance. Among them, the catalyst displays the best low-temperature SCR activity in 40 % NH<sub>3</sub>/N<sub>2</sub> atmosphere. The initial NO conversion rate of NH<sub>3</sub>-SCR of Fe/Al<sub>2</sub>O<sub>3</sub> catalyst at 330 °C can reach 95.3 % when the NO input was 1000ppm. The characterization results indicated that the addition of NH<sub>3</sub> transformed the active components of the catalyst from Fe<sub>2</sub>O<sub>3</sub> to Fe<sub>3</sub>O<sub>4</sub> and Fe<sub>4</sub> N, and increased the nitrogen content in the catalyst, thus enhancing the synergistic effect and redox capacity of the catalysts, which was conducive to the adsorption and activation of the reactants. Additionally, the dispersion of catalyst and the interaction strength between active component and support were enhanced. In addition, the sulfur resistance of the catalyst doped with Ce was significantly improved. This study presented catalysts modified using a non-thermal plasma technique, effectively enhancing catalyst dispersion and increase the content of N, providing new insights for advanced catalyst modification.</div></div>","PeriodicalId":393,"journal":{"name":"Molecular Catalysis","volume":"573 ","pages":"Article 114812"},"PeriodicalIF":3.9,"publicationDate":"2025-01-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143165518","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0