Journal of Catalysis最新文献_第2页

Theoretical design of RuxPy bifunctional catalysts for efficient and reversible hydrogen storage in the methylcyclohexane–toluene system 甲基环己烷-甲苯体系高效可逆储氢RuxPy双功能催化剂的理论设计

IF 7.3 1区化学

Journal of Catalysis Pub Date : 2026-08-29 DOI: 10.1016/j.jcat.2026.117141

Na Liu, Shilong Zhang, Pengxin Pu, Yuan Deng, Yutong Cai, Yixuan Li, Haisong Feng, Xin Zhang

{"title":"Theoretical design of RuxPy bifunctional catalysts for efficient and reversible hydrogen storage in the methylcyclohexane–toluene system","authors":"Na Liu, Shilong Zhang, Pengxin Pu, Yuan Deng, Yutong Cai, Yixuan Li, Haisong Feng, Xin Zhang","doi":"10.1016/j.jcat.2026.117141","DOIUrl":"https://doi.org/10.1016/j.jcat.2026.117141","url":null,"abstract":"Liquid organic hydrogen carrier (LOHC) systems have attracted significant attention, yet the development of efficient bifunctional catalysts for reversible hydrogen storage–release remains a key challenge. Herein, DFT and microkinetic simulations, results show that tuning P content in Ru<ce:italic><ce:inf loc=\"post\">x</ce:inf></ce:italic>P<ce:italic><ce:inf loc=\"post\">y</ce:inf></ce:italic> (Ru<ce:inf loc=\"post\">2</ce:inf>P, RuP, RuP<ce:inf loc=\"post\">2</ce:inf>) catalysts modulates electronic structure, coordination, and surface morphology, synergistically balancing dehydrogenation and hydrogenation in the methylcyclohexane–toluene-hydrogen (MTH) cycle. Ru<ce:inf loc=\"post\">2</ce:inf>P exhibits the lowest dehydrogenation (0.57 eV) and hydrogenation (0.79 eV) barriers. Microkinetic simulations further reveal that Ru<ce:inf loc=\"post\">2</ce:inf>P exhibits the lowest apparent activation energies for both dehydrogenation (75.64 kJ·mol<ce:sup loc=\"post\">−1</ce:sup>) and hydrogenation (75.84 kJ·mol<ce:sup loc=\"post\">−1</ce:sup>), together with the highest turnover frequency. Notably, the hydrogenation rate reaches its maximum at 423.15 K; with increasing temperature, the reaction gradually shifts toward dehydrogenation, which becomes the dominant pathway and exhibits a continuously increasing rate. This work provides theoretical insights for the rational design of efficient and stable bifunctional catalysts for LOHC systems.","PeriodicalId":346,"journal":{"name":"Journal of Catalysis","volume":"5 1","pages":""},"PeriodicalIF":7.3,"publicationDate":"2026-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148884793","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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

Ligand functionalization tunes peroxymonosulfate activation over isolated cobalt sites on zirconium metal–organic frameworks 配体功能化调整过氧单硫酸盐在锆金属有机框架上分离钴位点的活化

IF 7.3 1区化学

Journal of Catalysis Pub Date : 2026-08-29 DOI: 10.1016/j.jcat.2026.117146

Jianjian Yi, Qiang Zhang, Jie Wang, Hangmin Xu, Yubo Zhou, Xianglin Zhu, Xingwang Zhu, Fu Yang, Sai Zhang, Xiaozhi Wang

{"title":"Ligand functionalization tunes peroxymonosulfate activation over isolated cobalt sites on zirconium metal–organic frameworks","authors":"Jianjian Yi, Qiang Zhang, Jie Wang, Hangmin Xu, Yubo Zhou, Xianglin Zhu, Xingwang Zhu, Fu Yang, Sai Zhang, Xiaozhi Wang","doi":"10.1016/j.jcat.2026.117146","DOIUrl":"https://doi.org/10.1016/j.jcat.2026.117146","url":null,"abstract":"Tuning the electronic environment of single-atom catalysts beyond the first coordination shell offers a promising route to optimize peroxymonosulfate (PMS) activation for water pollutant removal. Here, we report a functional-group engineering strategy to modulate the catalytic behavior of Co/UiO-66-X (X = NH<ce:inf loc=\"post\">2</ce:inf>, H, NO<ce:inf loc=\"post\">2</ce:inf>) through substituent-induced electronic effects. Experimental and theoretical analysis reveal that the electron-withdrawing –NO<ce:inf loc=\"post\">2</ce:inf> group decreases the electron density of Co sites, which promotes PMS adsorption and facilitates O–O bond activation, leading to enhanced PMS activation performance. As a result, Co/UiO-66-NO<ce:inf loc=\"post\">2</ce:inf> exhibits a reaction rate constant 13 and 1.5 times higher than those of Co/UiO-66-NH<ce:inf loc=\"post\">2</ce:inf> and Co/UiO-66, respectively. The catalyst also shows improved PMS utilization efficiency, broad pollutant applicability, tolerance to solution pH and coexisting interfering substances. In a proof-of-concept continuous-flow catalytic membrane reactor, Co/UiO-66-NO<ce:inf loc=\"post\">2</ce:inf> maintained nearly complete bisphenol-A removal over 12 h of operation, with Co<ce:sup loc=\"post\">2+</ce:sup> leaching below 50 ppb. This work offers a useful platform for understanding how linker substituents influence MOF-supported single-atom catalysts in PMS-based water treatment.","PeriodicalId":346,"journal":{"name":"Journal of Catalysis","volume":"28 1","pages":""},"PeriodicalIF":7.3,"publicationDate":"2026-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148884837","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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

Synergistic modulation of electronic structure and surface hydroxyl species in PtPdCuSnBi multi-principal element alloy nanoparticles promotes electrocatalytic ethylene glycol to glycolate conversion PtPdCuSnBi多主元素合金纳米粒子中电子结构和表面羟基的协同调节促进了电催化乙二醇到乙醇酸盐的转化

IF 7.3 1区化学

Journal of Catalysis Pub Date : 2026-08-29 DOI: 10.1016/j.jcat.2026.117145

Lin Wang, Yu-Xi Ni, Xin-Yu Peng, Yue Liu, Yu-Nan Yi, Yao-Yue Yang

{"title":"Synergistic modulation of electronic structure and surface hydroxyl species in PtPdCuSnBi multi-principal element alloy nanoparticles promotes electrocatalytic ethylene glycol to glycolate conversion","authors":"Lin Wang, Yu-Xi Ni, Xin-Yu Peng, Yue Liu, Yu-Nan Yi, Yao-Yue Yang","doi":"10.1016/j.jcat.2026.117145","DOIUrl":"https://doi.org/10.1016/j.jcat.2026.117145","url":null,"abstract":"Electrocatalytic ethylene glycol oxidation reaction (EGOR) is a sustainable technique for production of value-added C2 chemicals, but it suffers from the large dosage of noble metals and poor stability of electrocatalysts. Herein, we designed a PtPdCuSnBi multi-principal element alloy nanoparticles (PtPdCuSnBi MPEA NPs), the incorporation of Cu, Sn and Bi not only modulated electronic structure and coordination environment of Pt and Pd, but also enhanced the generation of active *OH<ce:inf loc=\"post\">ad</ce:inf> species during EGOR, thus it exhibits superior EGOR performance with high mass activity (<mml:math altimg=\"si95484581.svg\"><mml:mrow><mml:msubsup><mml:mrow><mml:mtext>10.25 A mg</mml:mtext></mml:mrow><mml:mrow><mml:mi mathvariant=\"normal\">NM</mml:mi></mml:mrow><mml:mrow><mml:mn>−1</mml:mn></mml:mrow></mml:msubsup></mml:mrow></mml:math>) and Faradaic efficiency of glycolate (∼95.1%) at 0.8 V <ce:italic>vs.</ce:italic> RHE, and enhanced catalytic stability. The <ce:italic>in-situ</ce:italic> electrochemical infrared reflection absorption spectroscopy (IRAS) results confirmed the C2 pathway and enhanced ability of EG-to-GA electroconversion on PtPdCuSnBi MPEA NPs. Further combined with the density functional theory (DFT) calculations, it is demonstrated that Pt and Pd exhibit significant electron-enrichment effect, and <ce:italic>d</ce:italic>-band center of Pt moves upward close to the Fermi level in MPEA structure, thus exhibiting a stronger adsorption of reaction intermediates to achieve a lower energy barrier of rate-determining step (*OCH<ce:inf loc=\"post\">2</ce:inf>-CH<ce:inf loc=\"post\">2</ce:inf>OH → *OHC-CH<ce:inf loc=\"post\">2</ce:inf>OH). This study provides a new paradigm for rationally modulating the structure of Pt-group metals to fabricate low-cost electrocatalyts for electrocatalytic upgrading of EG and other small-molecule alcohols.","PeriodicalId":346,"journal":{"name":"Journal of Catalysis","volume":"43 1","pages":""},"PeriodicalIF":7.3,"publicationDate":"2026-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148884838","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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

In-situ constructed Ru–RuOx heterointerface driving lysine decarboxylation via hydrogenation–decarbonylation tandem catalysis 原位构建的Ru-RuOx异质界面通过氢化-脱碳串联催化驱动赖氨酸脱羧

IF 7.3 1区化学

Journal of Catalysis Pub Date : 2026-08-29 DOI: 10.1016/j.jcat.2026.117158

Bowen Chen, Zhen Ma, Wenqian Xiao, Jiahao Wang, Chun Chang, Renfeng Nie, Jie Fu, Chunbao Charles Xu

{"title":"In-situ constructed Ru–RuOx heterointerface driving lysine decarboxylation via hydrogenation–decarbonylation tandem catalysis","authors":"Bowen Chen, Zhen Ma, Wenqian Xiao, Jiahao Wang, Chun Chang, Renfeng Nie, Jie Fu, Chunbao Charles Xu","doi":"10.1016/j.jcat.2026.117158","DOIUrl":"https://doi.org/10.1016/j.jcat.2026.117158","url":null,"abstract":"Diamine synthesis from amino acids offers an economical and green route to high-value nylon monomers, yet developing highly efficient and stable catalysts remains challenging. This study developed a RuO<ce:inf loc=\"post\">x</ce:inf>/TiO<ce:inf loc=\"post\">2</ce:inf> catalyst that in-situ forms a Ru-RuO<ce:inf loc=\"post\">x</ce:inf> heterointerface during the reaction, in which excellent 1,5-pentanediamine (PDA) yield (up to 69.8%) and productivity (63.5 h<ce:sup loc=\"post\">−1</ce:sup>) for converting L-lysine achieved under 200 °C and 2 MPa H<ce:inf loc=\"post\">2</ce:inf>, significantly outperforming other Ru-based catalysts supported on various carriers. Characterizations revealed that the strong RuO<ce:inf loc=\"post\">x</ce:inf>-TiO<ce:inf loc=\"post\">2</ce:inf> interaction suppresses partial reduction of RuO<ce:inf loc=\"post\">x</ce:inf>, forming a Ru-RuO<ce:inf loc=\"post\">x</ce:inf> interface—where Ru activates and dissociates H<ce:inf loc=\"post\">2</ce:inf> while hydrogenating carboxyl groups to aldehydes, and RuO<ce:inf loc=\"post\">x</ce:inf> catalyzes alcohol dehydrogenation, ultimately leading to PDA via aldehyde decarbonylation. Crucially, an optimal Ru-RuO<ce:inf loc=\"post\">x</ce:inf> ratio is key to achieving both high yield and reaction rate. This work provides a novel strategy for developing catalysts for bio-based nylon monomers.","PeriodicalId":346,"journal":{"name":"Journal of Catalysis","volume":"6 1","pages":""},"PeriodicalIF":7.3,"publicationDate":"2026-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148884791","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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

DFT and machine learning insights into productive versus self-metathesis selectivity in ruthenium-catalyzed ethenolysis DFT和机器学习对钌催化乙醇分解中生产选择性和自我复分解选择性的见解

IF 7.3 1区化学

Journal of Catalysis Pub Date : 2026-08-29 DOI: 10.1016/j.jcat.2026.117142

Daniel E. Trujillo-González, Kamil Szychta, Albert Poater, Juan V. Alegre-Requena, Bartosz Trzaskowski, J. Pablo Martínez

{"title":"DFT and machine learning insights into productive versus self-metathesis selectivity in ruthenium-catalyzed ethenolysis","authors":"Daniel E. Trujillo-González, Kamil Szychta, Albert Poater, Juan V. Alegre-Requena, Bartosz Trzaskowski, J. Pablo Martínez","doi":"10.1016/j.jcat.2026.117142","DOIUrl":"https://doi.org/10.1016/j.jcat.2026.117142","url":null,"abstract":"Ethenolysis, the catalytic cross-metathesis of carbon–carbon double bonds with ethylene, represents an important route for the production of high-value terminal olefins. In this work, density functional theory (DFT) calculations and parallel machine learning (ML) analyses were employed to investigate the factors that alter the reaction selectivity during ruthenium-catalyzed ethenolysis of ethyl oleate. In this context, the selectivity was evaluated as the competition between productive metathesis (PM) and self-metathesis (SM), with the thermodynamic preference for catalyst recovery emerging as the determinant process. In particular, the overall reaction energy associated with PM and, in turn, catalyst regeneration, consistently correlates with experimental selectivity trends. Complementary ML analyses, based on tree-based ensemble algorithms, further demonstrate that catalytic performance arises from multidimensional relationships between various steric and electronic descriptors rather than from isolated electronic properties. These findings establish a predictive framework for the rational design and evaluation of selective ruthenium catalysts for sustainable olefin metathesis applications.","PeriodicalId":346,"journal":{"name":"Journal of Catalysis","volume":"19 1","pages":""},"PeriodicalIF":7.3,"publicationDate":"2026-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148884792","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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

Retraction notice to “Capability of isoprene and butadiene as comonomers under metallocene catalysis: Activating active sites with the addition of 1-hexene and propylene” [YJCAT 438 (2024) 115729] 关于“异戊二烯和丁二烯作为单体在茂金属催化下的性能：加入1-己烯和丙烯激活活性位点”的撤回通知[YJCAT 438 (2024) 115729]

IF 7.3 1区化学

Journal of Catalysis Pub Date : 2026-08-24 DOI: 10.1016/j.jcat.2026.117128

Amjad Ali, Jamile Mohammadi Moradian, Ahmad Naveed, Syed Najeeb -Uz-Zaman Haider, Jianwei Lu, S.S.A. Shah, Hareef Ahmed Keerio, Waqar Ahmad Qureshi, Hina Naz, Rizwan Wahab, Fan Zhiqiang, Li Guo

引用次数: 0

Glycerol etherification with ethanol over Beta zeolites of varied void polarity 不同孔隙极性的β沸石上甘油与乙醇醚化反应

IF 7.3 1区化学

Journal of Catalysis Pub Date : 2026-08-18 DOI: 10.1016/j.jcat.2026.117130

Elyse E. Kimpiab, Young Gul Hur, Sophia Ezendu, Sydney E. Foster, John C. Degenstein, Venskha M. Tomasoa, Silas C. Blackstock, Tibor Szilvási, Jason E. Bara, James W. Harris

引用次数: 0

Corrigendum to “Preparation, characterization, and mechanism of N, P-Codoped metal-free porous carbon for the efficient N-formylation of CO2 with aniline” [J. Catal. 462 (2026) 117092] “N， p共掺杂无金属多孔碳的制备、表征和机理”[J]。Catal. 462 (2026) 117092]

IF 7.3 1区化学

Journal of Catalysis Pub Date : 2026-08-18 DOI: 10.1016/j.jcat.2026.117124

Yunlong Li, Haishuai Cui, Yixuan Zhao, Jiating Gong, Jiande Li, Shaofeng Xiong, Yinjun Zhu, Xinpeng Guo

引用次数: 0

Simple donor functionalization in D-A type conjugated polymers for improved photocatalytic H2O2 production activity under visible light D-A型共轭聚合物的简单给体功能化提高可见光下光催化生产H2O2的活性

IF 6.5 1区化学

Journal of Catalysis Pub Date : 2026-04-01 Epub Date: 2026-02-09 DOI: 10.1016/j.jcat.2026.116756

Changzhi Han , Tianci Chen , Shibo Lv , Jingwen Pan , Sihui Xiang , Jia-Xing Jiang

{"title":"Simple donor functionalization in D-A type conjugated polymers for improved photocatalytic H2O2 production activity under visible light","authors":"Changzhi Han , Tianci Chen , Shibo Lv , Jingwen Pan , Sihui Xiang , Jia-Xing Jiang","doi":"10.1016/j.jcat.2026.116756","DOIUrl":"10.1016/j.jcat.2026.116756","url":null,"abstract":"<div><div>Anthraquinone (AQ) based organic conjugated polymers are promising photocatalysts for H2O2 photosynthesis from O2 and H2O, since the AQ unit with strong electron withdrawing ability can not only promote the charge separation but also act as redox active center to generate H2O2 via oxygen reduction reaction (ORR). Herein, three novel donor–acceptor type organic polymers are reported to elucidate the influence of simple donor functionalization on charge dynamics and ORR activity. Compared to biphenyl donor without functionalized group, acetylene functionalized diphenylacetylene donor and diacetylene functionalized 1,4-diphenylbutadiyne donor show reduced twisted angles between adjacent benzene rings and increased coplanarity of polymer chains, which promotes the charge transfer and separation along the polymer chains. Besides, the presence of diacetylene group in donor extends the π conjugation and broadens the light absorption range of DPB-AQ. Benefiting from the donor–acceptor structure, broad absorption range of visible light, upgraded charge transfer and separation ability, DPB-AQ exhibits a higher photocatalytic H2O2 yield of 7.8 mmol h−1 g−1 than BPH-AQ (1.0 mmol h−1 g−1) and DPA-AQ (3.8 mmol h−1 g−1) in pure water without additives. This work highlights the critical role of simple donor functionalization in polymers for H2O2 photosynthesis from H2O and O2.</div></div>","PeriodicalId":346,"journal":{"name":"Journal of Catalysis","volume":"456 ","pages":"Article 116756"},"PeriodicalIF":6.5,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146146013","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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

Manganese-catalyzed transfer hydrogenation of indoles to indolines: reaction scope and mechanistic investigation 锰催化吲哚转移加氢制吲哚：反应范围及机理研究

IF 6.5 1区化学

Journal of Catalysis Pub Date : 2026-04-01 Epub Date: 2026-02-04 DOI: 10.1016/j.jcat.2026.116732

Ying Xu , Zihan Zhang , Yizhou Wang , Longfei Li , Ning Ma , Zheng Wang , Huiliang Li , Yanping Ma , Wen-Hua Sun

{"title":"Manganese-catalyzed transfer hydrogenation of indoles to indolines: reaction scope and mechanistic investigation","authors":"Ying Xu , Zihan Zhang , Yizhou Wang , Longfei Li , Ning Ma , Zheng Wang , Huiliang Li , Yanping Ma , Wen-Hua Sun","doi":"10.1016/j.jcat.2026.116732","DOIUrl":"10.1016/j.jcat.2026.116732","url":null,"abstract":"<div><div>A family of new ligands (L1–L8) and non-pincer-type PN-Mn(I) complex Mn1 containing the imidazoline motif have been successfully employed for the transfer hydrogenation of N-unprotected indoles with H3NBH3 (AB) as the hydrogen source, giving high efficiencies (TON up to 7200) and good compatibility with functional groups, which surpasses the activity of most effective noble metal catalysts for this reaction. The reaction kinetics investigations, control experiments, and DFT computations highlighted that the central amido/amino-based bifunctional activation step employed a concerted N–H and B-H activation reaction pathway, and the hydride/proton-transfer process is the rate-determining step. More importantly, a proposed catalytic cycle involves an outer-sphere pathway for the reduction of the isomerized C<img>N bond rather than the C<img>C bond in the indole. Furthermore, this catalytic protocol provides a convenient and efficient method for the synthesis of a wide variety of indolines (26 examples) and saturated N-heterocycles such as tetrahydroberberine (2 examples).</div></div>","PeriodicalId":346,"journal":{"name":"Journal of Catalysis","volume":"456 ","pages":"Article 116732"},"PeriodicalIF":6.5,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146135421","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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