Catalytic mechanisms articles within Nature Communications

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  • Article
    | Open Access

    Hydrogenating di-nitroaromatics with high activity and selectivity is challenging due to the process’s complexity. Here the authors present a fully exposed Pt clusters catalyst for 2,4-dinitrotoluene hydrogenation, suggesting that the synergy between multiple active sites and moderate adsorption behavior is crucial for the high catalytic activity.

    • Yang Si
    • , Yueyue Jiao
    •  & Hongyang Liu

  • Article
    | Open Access

    Sulfenamides are a class of divalent sulfur-derived scaffolds featuring an S-N bond with many industrial applications, however, they are also challenging substrates for synthetic transformations. Here, the authors present a highly chemoselective ligand-controlled Chan–Lam coupling of sulfenamides as a straightforward route to N-arylated sulfenamides.

    • Kaiming Han
    • , Hong Liu
    •  & Tiezheng Jia

  • Article
    | Open Access

    Palladium-based catalysts are highly effective for the complete oxidation of methane. Here, the authors employ operando transmission electron microscopy, near-ambient pressure X-ray photoelectron spectroscopy, and density functional theory calculations to investigate the active state and catalytic function of Pd nanoparticles in methane oxidation.

    • Shengnan Yue
    • , C. S. Praveen
    •  & Xing Huang

  • Article
    | Open Access

    Tungsten trioxide (WO3) is considered the most promising photocatalyst for the highly selective oxidation of methane to formaldehyde, though the origins of its catalytic activity and reaction mechanism are still debated. Here, the authors use WO3 with {001} and {110} facets as model photocatalysts, demonstrating that the photocatalytic oxidation of methane to formaldehyde in WO3 depends on the surface structure, leading to different formaldehyde selectivity.

    • Yingying Fan
    • , Yuheng Jiang
    •  & Zhiyong Tang

  • Article
    | Open Access

    The catalytic partial oxidation of methane (POM) is a promising technology for synthesizing syngas but suffers from severe over-oxidation on the catalyst surface. Here the authors demonstrate that regulating O* occupation in an atomically dispersed MoNi alloy can achieve high catalytic performance for POM.

    • Zheyuan Ding
    • , Sai Chen
    •  & Jinlong Gong

  • Article
    | Open Access

    Knowledge about the full reaction signature, such as the complete profile of products and side-products is important in accelerating discovery chemistry. Here, the authors report a methodology using high-throughput experimentation and multivariate data analysis to examine Palladium- catalyzed cross-coulpling reactions.

    • George E. Clarke
    • , James D. Firth
    •  & Ian J. S. Fairlamb

  • Article
    | Open Access

    The stereospecific Z/E isomerization of tetrasubstituted alkenes remains underdeveloped, thus lacking in a stereodivergent synthesis of axially chiral alkenes. Here, authors report the atroposelective synthesis of tetrasubstituted alkene analogues by asymmetric allylic substitution-isomerization, followed by the photocatalyzed Z/E isomerization.

    • Jie Wang
    • , Jun Gu
    •  & Ying He

  • Article
    | Open Access

    Catalyst activation commonly occurs during reactions. This study demonstrates that the surface’s active structure in nitride catalysts during the reverse water gas-shift reaction varies with the partial pressure of reaction products, resulting in enhanced catalytic activity through positive feedback between catalytic activity and the evolution of MoNx’s active structure.

    • Hui Xin
    • , Rongtan Li
    •  & Xinhe Bao

  • Article
    | Open Access

    Establishing optimal metal-support interactions is crucial for creating efficient catalysts for water splitting. Here, stable Ti–O–Ru interface formation and minimal work function difference between Ru nanoparticles and non-stoichiometric Ti4O7 lead to exceptional bifunctional activity of Ru/Ti4O7 for both HER and OER across pH-universal environments, maintaining stable operation for 500 h.

    • Sheng Zhao
    • , Sung-Fu Hung
    •  & Shengjie Peng

  • Article
    | Open Access

    The direct conversion of low alkane-like ethane into high-value chemicals has posed a significant challenge. Herein, the authors successfully accomplish a one-step conversion of ethane to C2 oxygenates using a Rh single-atom catalyst under mild conditions.

    • Bin Li
    • , Jiali Mu
    •  & Yunjie Ding

  • Article
    | Open Access

    Temperature has demonstrated the potential to regulate the photocatalytic oxygen evolution reaction (OER). This study confirms that the temperature-induced bubble-water/catalyst triphase interface microenvironment significantly enhances OER by optimizing the formation and deprotonation of semi-hydrophobic OH radicals.

    • Guanhua Ren
    • , Min Zhou
    •  & Haifeng Wang

  • Article
    | Open Access

    Stereodefined vinylboron compounds are important organic synthons, but the selective generation of the thermodynamically unfavorable Z-isomers remains challenging. Here, the authors develop a cobalt catalytic system, enabling the transformation of terminal alkynes with excellent Z-selectivity, even in the presence of bulky substituents.

    • Jinglan Wen
    • , Yahao Huang
    •  & Peng Hu

  • Article
    | Open Access

    A modified zeolite nanoreactor with organosilanes boosts hydrogenation of aldehydes/ketones in water at ambient pressure. This method, promoting H2 and substrate mass transfer, achieves a 4.3-fold increase in reaction rate, offering a sustainable approach for organic synthesis under mild conditions.

    • Shuai Wang
    • , Riming Hu
    •  & Guozhu Chen

  • Article
    | Open Access

    Electrochemical urea synthesis presents a promising alternative to conventional synthesis methods, yet the elusive mechanism hindered its development. Here, the authors take copper as an example to explore the potential and electric double-layer effect in electrocatalytic urea synthesis, and reveal two essential strategies to promote the efficiency of urea synthesis.

    • Qian Wu
    • , Chencheng Dai
    •  & Zhichuan J. Xu

  • Article
    | Open Access

    Nanozymes used for antibacterial therapy conventionally have complex catalytic activities that cause multiple pathways in parallel and unwanted outcome. Here, the authors report a Cu-CeO2 single site nanozyme in which Cu single site modification can enhance the peroxidase-like activity and inhibit the hydroxyl radical antioxidant capacity of CeO2 to optimise the antibacterial effects.

    • Peng Jiang
    • , Ludan Zhang
    •  & Yuguang Wang

  • Article
    | Open Access

    The electrochemical reduction of CO for sustainable fuel production has gained attention, but the reaction mechanism needs further clarification. Here the authors delve into the discussion regarding whether the rate-determining step for the generation of multi-carbon products is the C-C coupling or the hydrogenation of CO, and provide evidence for dimerization of two *CO as the pivotal step in this process.

    • Wanyu Deng
    • , Peng Zhang
    •  & Jinlong Gong

  • Article
    | Open Access

    The direct oxidation of methane to methanol occurs in two steps that are difficult to control. Here, the authors use the OH binding strength as a descriptor to optimize the trade-off effect between the two pathways over PdxAuy catalysts.

    • Yueshan Xu
    • , Daoxiong Wu
    •  & Quanbing Liu

  • Article
    | Open Access

    Zhu et al. report a quantitative and time-resolved analysis of hydrogen activation on Ga2O3, specifically shedding light on the long-standing puzzle of homolytic dissociation as opposed to the heterolytic pathway on oxides.

    • Chengsheng Yang
    • , Sicong Ma
    •  & Xinhe Bao

  • Article
    | Open Access

    The Ru single atom-nanocluster alkaline hydrogen evolution catalyst suffers from that hydrogen forms on its less active single atom side. Here, the authors report that oxophilic Ce single atom can reverse the hydrogen formation site to more active Ru nanocluster, enabling enhanced hydrogen evolution capabilities.

    • Fengyi Shen
    • , Zhihao Zhang
    •  & Kebin Zhou

  • Article
    | Open Access

    Hemoproteins have recently emerged as promising biocatalysts for carbene transfer reactions but mechanistic understanding of the interplay between productive and unproductive pathways in these processes is limited. Here, the authors use a combination of spectroscopic, crystallographic, and computational tools to elucidate the mechanism of a recently reported myoglobin-catalyzed cyclopropanation reaction with diazoketones.

    • Donggeon Nam
    • , John-Paul Bacik
    •  & Rudi Fasan

  • Article
    | Open Access

    A good understanding of the mechanism behind organic electrooxidation is crucial for the development of efficient energy conversion technology. Here, the authors find that trivalent nickel is capable of oxidizing organics through a nucleophilic attack and electron transfer via a non-redox process.

    • Yuandong Yan
    • , Ruyi Wang
    •  & Zhigang Zou

  • Article
    | Open Access

    High-temperature hydrocarbon conversions often face issues like coke buildup and catalyst deactivation. Here, the authors show a general approach: balancing key reaction steps to achieve coke-free processes, exemplified in a 1000-hour coke-free dry reforming of methane process by optimizing C-H activation and C removal steps.

    • Jiaqi Yu
    • , Tien Le
    •  & Wenyu Huang

  • Article
    | Open Access

    Understanding the activity and selectivity of metal catalysts requires elucidating the dynamics of CO2•− radicals bound to the surface. Here, the authors use pulse radiolysis to directly observe the stabilization process of CO2•− radicals at nanoscale metallic sites from nanoseconds to seconds.

    • Zhiwen Jiang
    • , Carine Clavaguéra
    •  & Mehran Mostafavi

  • Article
    | Open Access

    The development of carbonylative reactions with CO gas under mild conditions are important in organic synthesis. Here, the authors demonstrate an earth-abundant nickel-catalyzed three-component tandem acylzincation/cyclization sequence of allene and alkylzinc reagent with 1 atm of CO.’

    • Xianqing Wu
    • , Chenglong Wang
    •  & Yifeng Chen

  • Article
    | Open Access

    Remote meta selective C–H Functionalization of aromatic compounds remains challenging in chemical synthesis. Here, the authors report an iridium catalyst bearing a bidentate pyridine-pyridone ligand framework that efficiently catalyzes this meta selective borylation reaction.

    • Saikat Guria
    • , Mirja Md Mahamudul Hassan
    •  & Buddhadeb Chattopadhyay

  • Article
    | Open Access

    Positioning multiple components in a confined space increases the efficiency of many transformations catalyzed by enzymes but achieving such configuration in artificial catalysts remains challenging. Here, the authors demonstrate that modifying carbon paper with hexadecyltrimethylammonium cations can position reactants for efficient electrochemical carbon–carbon coupling of benzaldehyde with enhanced racemate stereoselectivity.

    • Kejian Kong
    • , An-Zhen Li
    •  & Haohong Duan

  • Article
    | Open Access

    Supported CoOx catalysts display higher reactivities towards CO oxidation, yet, corresponding catalytically active phases are still unclear, especially under reaction conditions. Here, by means of in-situ APXPS and ResPES, the authors demonstrate that the topographic restructuring and chemical restructuring occur on these CoOx working catalysts, and also highlight the unique catalytic properties of Co3+ sites.

    • Hao Chen
    • , Lorenz J. Falling
    •  & Miquel Salmeron

  • Article
    | Open Access

    Understanding of the direct methane conversion mechanism is essential for further development of efficient catalysts. Here, authors demonstrate a general methyl radical chemistry for metal single site catalysis regardless of the support (either zeolite or SiO2) in non-oxidative methane activation.

    • Xin Huang
    • , Daniel Eggart
    •  & Xinhe Bao

  • Article
    | Open Access

    Carbon is a key support for metal-catalyzed acetylene hydrochlorination to vinyl chloride but its role remains elusive. Here, the authors, by means of operando spectroscopy, demonstrate the co-catalytic function of neighboring carbon and isolated metal atoms, constituting the active ensemble.

    • Vera Giulimondi
    • , Andrea Ruiz-Ferrando
    •  & Javier Pérez-Ramírez

  • Article
    | Open Access

    Here, the reaction of the suicide inhibitor sulbactam with the M. tuberculosis β-lactamase (BlaC) is investigated with time-resolved crystallography. Singular Value Decomposition is implemented to extract kinetic information despite changes in unit cell parameters during the time-course of the reaction.

    • Tek Narsingh Malla
    • , Kara Zielinski
    •  & Marius Schmidt

  • Article
    | Open Access

    The high cost and low abundance of noble metals largely restrict practical applications for electrochemical hydrogen production. Here, the authors prepare ultrasmall tungsten nanoparticles on metallic tungsten dioxide nanorods and demonstrate excellent activities for the alkaline hydrogen evolution reaction.

    • Zhigang Chen
    • , Wenbin Gong
    •  & Yi Cui

  • Article
    | Open Access

    The synthesis of amides is a key technology for the preparation of fine and bulk chemicals in industry. Here, the authors present the reductive amidation of esters with nitro compounds under additivesfree conditions as a robust methodology for amide synthesis.

    • Jie Gao
    • , Rui Ma
    •  & Matthias Beller

  • Article
    | Open Access

    Despite the growing importance of fluorinated organic compounds introduction of fluorine into organic molecules is still challenging. Here, the authors present the development of palladium and phosphine synergistic redox catalysis of fluorocarbonylation of potassium aryl/alkyl trifluoroborate.

    • Mingxin Zhao
    • , Miao Chen
    •  & Pingping Tang

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