Electrochemical CO2 conversion has the potential to offer a transformative approach in green chemistry, enabling sustainable production of high-value chemical feedstocks while advancing carbon-neutral initiatives. However, finding a robust electrocatalyst that selectively reduces CO2 at low concentrations remains a notable challenge because mass transport constraints severely hinder CO2 conversion at elevated current densities. Here we show an azobenzene-derived coordination-polymer assembly with a single-site nickel phthalocyanine catalyst for low-concentration CO2 capture and electrolysis at industrially relevant current densities. The assembly, upon electrochemical reduction, provides hydrogen-bond donors for selective CO2 capture, thereby enhancing the local CO2 concentration for accelerated electrolysis kinetics. Using a dilute CO2 (15%) feed stream, the assembled catalyst demonstrates remarkable electrocatalytic performance with a CO partial current density of 435 mA cm−2. Diffusion limitation in large-scale CO2 electrolysers is mitigated to support a scaled-up membrane electrode assembly (100 cm2) for CO production at a partial current of 85 A. Electrocatalytic CO2 reduction typically requires high-concentration CO2 sources to reach high levels of activity. Here, molecular azobenzene-derived coordination polymers with integrated nickel catalyst capture low-concentration CO2 and convert it to CO with high activity and single-pass conversion efficiency.
电化学二氧化碳转化有可能为绿色化学提供一种变革性的方法，在推进碳中和倡议的同时，实现高价值化工原料的可持续生产。然而，寻找一种强大的电催化剂，在低浓度下选择性地减少二氧化碳仍然是一个显著的挑战，因为质量传输的限制严重阻碍了二氧化碳在高电流密度下的转化。在这里，我们展示了偶氮苯衍生的配位聚合物组件与单位点镍酞菁催化剂，用于低浓度二氧化碳捕获和在工业相关电流密度下的电解。通过电化学还原，该组件为选择性CO2捕获提供了氢键供体，从而提高了局部CO2浓度，从而加速了电解动力学。在稀释CO2（15%）进料流中，组装的催化剂表现出显著的电催化性能，CO分电流密度为435 mA cm−2。在大型CO2电解槽中的扩散限制得到缓解，以支持在85 a的部分电流下进行CO生产的放大膜电极组件（100 cm2）。电催化二氧化碳还原通常需要高浓度的二氧化碳源才能达到高水平的活性。在这里，分子偶氮苯衍生的配位聚合物与集成镍催化剂捕获低浓度的二氧化碳并将其转化为CO，具有高活性和单次转化效率。
{"title":"Azobenzene-derived coordination polymers for redox-mediated integration of CO2 capture and electrolysis","authors":"Yanjie Fang, Mengjie Li, Yingke Wen, Peng Li, Yifan Gao, Tianyi Ma, Bing Shan","doi":"10.1038/s41929-026-01487-x","DOIUrl":"10.1038/s41929-026-01487-x","url":null,"abstract":"Electrochemical CO2 conversion has the potential to offer a transformative approach in green chemistry, enabling sustainable production of high-value chemical feedstocks while advancing carbon-neutral initiatives. However, finding a robust electrocatalyst that selectively reduces CO2 at low concentrations remains a notable challenge because mass transport constraints severely hinder CO2 conversion at elevated current densities. Here we show an azobenzene-derived coordination-polymer assembly with a single-site nickel phthalocyanine catalyst for low-concentration CO2 capture and electrolysis at industrially relevant current densities. The assembly, upon electrochemical reduction, provides hydrogen-bond donors for selective CO2 capture, thereby enhancing the local CO2 concentration for accelerated electrolysis kinetics. Using a dilute CO2 (15%) feed stream, the assembled catalyst demonstrates remarkable electrocatalytic performance with a CO partial current density of 435 mA cm−2. Diffusion limitation in large-scale CO2 electrolysers is mitigated to support a scaled-up membrane electrode assembly (100 cm2) for CO production at a partial current of 85 A. Electrocatalytic CO2 reduction typically requires high-concentration CO2 sources to reach high levels of activity. Here, molecular azobenzene-derived coordination polymers with integrated nickel catalyst capture low-concentration CO2 and convert it to CO with high activity and single-pass conversion efficiency.","PeriodicalId":18845,"journal":{"name":"Nature Catalysis","volume":"9 2","pages":"211-222"},"PeriodicalIF":44.6,"publicationDate":"2026-02-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147279752","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}
Pub Date : 2026-02-23DOI: 10.1038/s41929-026-01493-z
Yuhao Zhu, Takahiro Mori, Henrik P. H. Wong, Takayoshi Awakawa, Sam P. de Visser, Ikuro Abe
{"title":"Structure–function and mechanistic analyses of nickel-dependent sulfonamide synthase","authors":"Yuhao Zhu, Takahiro Mori, Henrik P. H. Wong, Takayoshi Awakawa, Sam P. de Visser, Ikuro Abe","doi":"10.1038/s41929-026-01493-z","DOIUrl":"https://doi.org/10.1038/s41929-026-01493-z","url":null,"abstract":"","PeriodicalId":18845,"journal":{"name":"Nature Catalysis","volume":"99 1","pages":""},"PeriodicalIF":37.8,"publicationDate":"2026-02-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147279947","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}
Pub Date : 2026-02-23DOI: 10.1038/s41929-026-01488-w
Qiyang Zhang, Yuming Li, Xinxin Tian, Vita A. Kondratenko, Elizaveta A. Fedorova, Tong Yang, Xiangnong Ding, Dmitry E. Doronkin, Dan Zhao, Chun Deng, Huihui Chen, Shutao Xu, Anna Zanina, Stephan Bartling, Tatiana Otroshchenko, Yajun Wang, Zhen Zhao, Chunming Xu, Guiyuan Jiang, Haijun Jiao, Evgenii V. Kondratenko
Understanding the nature of active sites in heterogeneous catalysts and how to create them purposefully opens up the possibility of tailored catalyst design. Here we report mixed-valence subnanometre CoO x clusters, consisting of a few metallic Co 0 atoms on top of Co 2+ , bound to a silicalite-1 support through lattice oxygen atoms as active species for non-oxidative propane dehydrogenation (PDH) to propene. Compared with commercial-like PtSn/Al 2 O 3 and K-CrO x /Al 2 O 3 catalysts also tested in the present study, as well as other state-of-the-art Pt- or Co-containing PDH catalysts, this system showed high on-stream stability, propene productivity and selectivity at close-to-equilibrium propane conversion. Moreover, it showed durability in a series of PDH/regeneration cycles between 500 and 550 °C. The performance of this catalyst system is industrially attractive in terms of propene production costs, as suggested by our initial techno-economic assessment.
了解多相催化剂中活性位点的性质以及如何有目的地创建它们，为定制催化剂设计提供了可能。在这里，我们报道了混合价亚纳米CoO x簇，由Co 2+顶部的几个金属Co 0原子组成，通过晶格氧原子作为非氧化丙烷脱氢（PDH）到丙烯的活性物质结合到硅石-1载体上。与商业化的PtSn/ al2o3和K-CrO x / al2o3催化剂以及其他最先进的含Pt或co的PDH催化剂相比，该体系在接近平衡丙烷转化时表现出较高的流上稳定性、丙烯生产率和选择性。此外，它在500 ~ 550℃之间的一系列PDH/再生循环中表现出耐久性。正如我们最初的技术经济评估所表明的那样，就丙烯生产成本而言，该催化剂体系的性能在工业上具有吸引力。
{"title":"Mixed-valence Co0/IIOx clusters on silicalite-1 facilitate propane dehydrogenation to propene","authors":"Qiyang Zhang, Yuming Li, Xinxin Tian, Vita A. Kondratenko, Elizaveta A. Fedorova, Tong Yang, Xiangnong Ding, Dmitry E. Doronkin, Dan Zhao, Chun Deng, Huihui Chen, Shutao Xu, Anna Zanina, Stephan Bartling, Tatiana Otroshchenko, Yajun Wang, Zhen Zhao, Chunming Xu, Guiyuan Jiang, Haijun Jiao, Evgenii V. Kondratenko","doi":"10.1038/s41929-026-01488-w","DOIUrl":"https://doi.org/10.1038/s41929-026-01488-w","url":null,"abstract":"Understanding the nature of active sites in heterogeneous catalysts and how to create them purposefully opens up the possibility of tailored catalyst design. Here we report mixed-valence subnanometre CoO <jats:sub> <jats:italic>x</jats:italic> </jats:sub> clusters, consisting of a few metallic Co <jats:sup>0</jats:sup> atoms on top of Co <jats:sup>2+</jats:sup> , bound to a silicalite-1 support through lattice oxygen atoms as active species for non-oxidative propane dehydrogenation (PDH) to propene. Compared with commercial-like PtSn/Al <jats:sub>2</jats:sub> O <jats:sub>3</jats:sub> and K-CrO <jats:sub> <jats:italic>x</jats:italic> </jats:sub> /Al <jats:sub>2</jats:sub> O <jats:sub>3</jats:sub> catalysts also tested in the present study, as well as other state-of-the-art Pt- or Co-containing PDH catalysts, this system showed high on-stream stability, propene productivity and selectivity at close-to-equilibrium propane conversion. Moreover, it showed durability in a series of PDH/regeneration cycles between 500 and 550 °C. The performance of this catalyst system is industrially attractive in terms of propene production costs, as suggested by our initial techno-economic assessment.","PeriodicalId":18845,"journal":{"name":"Nature Catalysis","volume":"98 1","pages":""},"PeriodicalIF":37.8,"publicationDate":"2026-02-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147279753","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}
Pub Date : 2026-02-20DOI: 10.1038/s41929-026-01496-w
Xinke Zhang, Minghan Yao, Kewei Chen, Yuecheng Weng, Wenhua Zhang, Andreas W. Ehlers, Bas de Bruin, Xinfang Xu
Transition metal-catalysed carbene transfer reactions are some of the most widely used methods and facilitate a range of otherwise inaccessible chemistry. These transformations are generally promoted by precious-metal catalysts, so the use of inexpensive and less toxic iron complexes is under development. However, surprisingly little is known about the key intermediates. Here we report an iron-catalysed cascade reaction of alkyne-tethered diazo compounds, providing carbocycles with structural diversity and flexibility under mild conditions. Control experiments and density functional theory calculations unambiguously reveal two distinct reaction pathways catalysed by either Fe(II) or Fe(III) porphyrin complexes, which involve carbene and carbene radical intermediates, respectively. The structure of the key vinyl iron carbene intermediate, determined by X-ray crystallography, is provided. The utilization of a heterogeneous iron catalyst, FeP–CMP, demonstrates remarkable robustness, maintaining its catalytic efficacy even after recycling ten times. The synthetic utility of the reaction is demonstrated by the synthesis of polysubstituted arenes via a streamlined one-pot process. Transition metal-catalysed carbene reactions facilitate a number of transformations in organic chemistry. Here the authors report iron-catalysed cascade reactions—involving carbene and carbene radical intermediates—of alkyne-tethered diazo compounds for the construction of carbocyclic molecules.
{"title":"Iron-catalysed carbene and carbene radical cascade reactions for the synthesis of carbocyclic molecules","authors":"Xinke Zhang, Minghan Yao, Kewei Chen, Yuecheng Weng, Wenhua Zhang, Andreas W. Ehlers, Bas de Bruin, Xinfang Xu","doi":"10.1038/s41929-026-01496-w","DOIUrl":"10.1038/s41929-026-01496-w","url":null,"abstract":"Transition metal-catalysed carbene transfer reactions are some of the most widely used methods and facilitate a range of otherwise inaccessible chemistry. These transformations are generally promoted by precious-metal catalysts, so the use of inexpensive and less toxic iron complexes is under development. However, surprisingly little is known about the key intermediates. Here we report an iron-catalysed cascade reaction of alkyne-tethered diazo compounds, providing carbocycles with structural diversity and flexibility under mild conditions. Control experiments and density functional theory calculations unambiguously reveal two distinct reaction pathways catalysed by either Fe(II) or Fe(III) porphyrin complexes, which involve carbene and carbene radical intermediates, respectively. The structure of the key vinyl iron carbene intermediate, determined by X-ray crystallography, is provided. The utilization of a heterogeneous iron catalyst, FeP–CMP, demonstrates remarkable robustness, maintaining its catalytic efficacy even after recycling ten times. The synthetic utility of the reaction is demonstrated by the synthesis of polysubstituted arenes via a streamlined one-pot process. Transition metal-catalysed carbene reactions facilitate a number of transformations in organic chemistry. Here the authors report iron-catalysed cascade reactions—involving carbene and carbene radical intermediates—of alkyne-tethered diazo compounds for the construction of carbocyclic molecules.","PeriodicalId":18845,"journal":{"name":"Nature Catalysis","volume":"9 2","pages":"184-195"},"PeriodicalIF":44.6,"publicationDate":"2026-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146223522","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}
Pub Date : 2026-02-16DOI: 10.1038/s41929-026-01479-x
Hongliang Xin, John R. Kitchin, Núria López, Neil M. Schweitzer, Nongnuch Artrith, Fanglin Che, Lars C. Grabow, G. T. Kasun Kalhara Gunasooriya, Heather J. Kulik, Teodoro Laino, Hao Li, Suljo Linic, Andrew J. Medford, Randall J. Meyer, Jiayu Peng, Cory Phillips, Jin Qian, Long Qi, Wendy J. Shaw, Zachary W. Ulissi, Siwen Wang, Xiaonan Wang
Artificial intelligence (AI) is poised to transform heterogeneous catalysis, opening avenues for catalytic materials discovery. By uncovering intricate patterns in high-dimensional data, AI has been reshaping our pursuit of sustainable catalytic processes across the energy, environmental and chemical sectors. This promise, however, hinges on overcoming fundamental barriers, including limitations in data availability and quality, challenges in the generalizability and interpretability of data-augmented decisions, and the persistent gap between in silico predictions and experiments. Here we outline a forward-looking roadmap for deeply integrating AI into heterogeneous catalysis with an AI-ready data ecosystem, multimodal foundation models, and ultimately autonomous laboratories to accelerate the development of next-generation catalytic technologies via AI-empowered human–machine collaboration. The advances in artificial intelligence are permeating most scientific domains, and heterogeneous catalysis is no exception. This Perspective discusses the current state and future prospects of AI in heterogeneous catalysis, from the development of an AI-ready data ecosystem to multimodal foundation models and autonomous labs.
{"title":"Roadmap for transforming heterogeneous catalysis with artificial intelligence","authors":"Hongliang Xin, John R. Kitchin, Núria López, Neil M. Schweitzer, Nongnuch Artrith, Fanglin Che, Lars C. Grabow, G. T. Kasun Kalhara Gunasooriya, Heather J. Kulik, Teodoro Laino, Hao Li, Suljo Linic, Andrew J. Medford, Randall J. Meyer, Jiayu Peng, Cory Phillips, Jin Qian, Long Qi, Wendy J. Shaw, Zachary W. Ulissi, Siwen Wang, Xiaonan Wang","doi":"10.1038/s41929-026-01479-x","DOIUrl":"10.1038/s41929-026-01479-x","url":null,"abstract":"Artificial intelligence (AI) is poised to transform heterogeneous catalysis, opening avenues for catalytic materials discovery. By uncovering intricate patterns in high-dimensional data, AI has been reshaping our pursuit of sustainable catalytic processes across the energy, environmental and chemical sectors. This promise, however, hinges on overcoming fundamental barriers, including limitations in data availability and quality, challenges in the generalizability and interpretability of data-augmented decisions, and the persistent gap between in silico predictions and experiments. Here we outline a forward-looking roadmap for deeply integrating AI into heterogeneous catalysis with an AI-ready data ecosystem, multimodal foundation models, and ultimately autonomous laboratories to accelerate the development of next-generation catalytic technologies via AI-empowered human–machine collaboration. The advances in artificial intelligence are permeating most scientific domains, and heterogeneous catalysis is no exception. This Perspective discusses the current state and future prospects of AI in heterogeneous catalysis, from the development of an AI-ready data ecosystem to multimodal foundation models and autonomous labs.","PeriodicalId":18845,"journal":{"name":"Nature Catalysis","volume":"9 2","pages":"102-111"},"PeriodicalIF":44.6,"publicationDate":"2026-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146205369","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}
Pub Date : 2026-02-13DOI: 10.1038/s41929-025-01477-5
Shanshan Xu, Matthew E. Potter, Raquel Simancas, Lucy Costley-Wood, Boya Qiu, Xuzhao Liu, Cristina Stere, M. Asunción Molina, Danial Farooq, Floriana Tuna, Dingyue Zhang, Shuanglin Zhang, Huanhao Chen, Shengzhe Ding, Xinrui Wang, Sarayute Chansai, Matthew Lindley, Sarah J. Haigh, Armando Ibraliu, Lan Lan, Piu Chawdhury, Mariyam Bi, Otis Leahair, Yilai Jiao, Min Hu, Qiang Liu, Toru Wakihara, Xiaolei Fan, Andrew M. Beale, Christopher Hardacre
Methanol synthesis via non-thermal plasma (NTP) catalytic CO2 hydrogenation provides a sustainable approach to chemical and fuel production with potential in carbon emissions reduction. However, the underlying mechanisms remain unclear. Here we evaluate the mechanism of NTP-catalytic CO2 hydrogenation over Cu–Zn/ZSM-5 through operando X-ray absorption spectroscopy, diffuse reflectance infrared Fourier transform spectroscopy and in situ X-ray pair distribution function. We found that Zn enhances Cu dispersion and reducibility, as well as forming active Cu/ZnO interfacial sites. Beyond the conventional formate pathway on metallic Cu, these interfaces enable an additional CO hydrogenation route, enhancing methanol yield. NTP also promotes gas-phase CO2 dissociation to CO, bypassing the reverse water–gas shift step required in thermal catalysis. No Cu/Zn alloy formation was observed, underscoring the importance of metallic Cu and Cu/ZnO interfaces under NTP conditions. Furthermore, NTP stabilizes reduced Cu species, preventing re-oxidation and ensuring sustained catalytic activity. These findings advance the mechanistic understanding of NTP-assisted catalysis. Plasmas can unlock unconventional reactivity for established catalytic systems, but understanding the resulting mechanistic changes is a complex endeavour. Here in situ characterization techniques allow us to rationalize the promotional role of non-thermal plasma on the catalytic hydrogenation of CO2 to methanol on Cu–Zn systems.
{"title":"Unveiling active sites and the cooperative role of non-thermal plasma and copper–zinc catalysts in the hydrogenation of CO2 to methanol","authors":"Shanshan Xu, Matthew E. Potter, Raquel Simancas, Lucy Costley-Wood, Boya Qiu, Xuzhao Liu, Cristina Stere, M. Asunción Molina, Danial Farooq, Floriana Tuna, Dingyue Zhang, Shuanglin Zhang, Huanhao Chen, Shengzhe Ding, Xinrui Wang, Sarayute Chansai, Matthew Lindley, Sarah J. Haigh, Armando Ibraliu, Lan Lan, Piu Chawdhury, Mariyam Bi, Otis Leahair, Yilai Jiao, Min Hu, Qiang Liu, Toru Wakihara, Xiaolei Fan, Andrew M. Beale, Christopher Hardacre","doi":"10.1038/s41929-025-01477-5","DOIUrl":"10.1038/s41929-025-01477-5","url":null,"abstract":"Methanol synthesis via non-thermal plasma (NTP) catalytic CO2 hydrogenation provides a sustainable approach to chemical and fuel production with potential in carbon emissions reduction. However, the underlying mechanisms remain unclear. Here we evaluate the mechanism of NTP-catalytic CO2 hydrogenation over Cu–Zn/ZSM-5 through operando X-ray absorption spectroscopy, diffuse reflectance infrared Fourier transform spectroscopy and in situ X-ray pair distribution function. We found that Zn enhances Cu dispersion and reducibility, as well as forming active Cu/ZnO interfacial sites. Beyond the conventional formate pathway on metallic Cu, these interfaces enable an additional CO hydrogenation route, enhancing methanol yield. NTP also promotes gas-phase CO2 dissociation to CO, bypassing the reverse water–gas shift step required in thermal catalysis. No Cu/Zn alloy formation was observed, underscoring the importance of metallic Cu and Cu/ZnO interfaces under NTP conditions. Furthermore, NTP stabilizes reduced Cu species, preventing re-oxidation and ensuring sustained catalytic activity. These findings advance the mechanistic understanding of NTP-assisted catalysis. Plasmas can unlock unconventional reactivity for established catalytic systems, but understanding the resulting mechanistic changes is a complex endeavour. Here in situ characterization techniques allow us to rationalize the promotional role of non-thermal plasma on the catalytic hydrogenation of CO2 to methanol on Cu–Zn systems.","PeriodicalId":18845,"journal":{"name":"Nature Catalysis","volume":"9 2","pages":"134-147"},"PeriodicalIF":44.6,"publicationDate":"2026-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.nature.comhttps://www.nature.com/articles/s41929-025-01477-5.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146196750","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-02-12DOI: 10.1038/s41929-026-01494-y
Chiral carboxylic acids bearing two distinct heteroatoms at the α-carbon could tune the functions of biomolecules but have remained largely inaccessible. Now, a strategy is developed for the preparation of α,α-diheteroatomic carboxylic acids through enantioselective O–H or N–H insertion into a thia-Rh-carbene species.
{"title":"Synthesis of α,α-diheteroatomic carboxylic acids","authors":"","doi":"10.1038/s41929-026-01494-y","DOIUrl":"10.1038/s41929-026-01494-y","url":null,"abstract":"Chiral carboxylic acids bearing two distinct heteroatoms at the α-carbon could tune the functions of biomolecules but have remained largely inaccessible. Now, a strategy is developed for the preparation of α,α-diheteroatomic carboxylic acids through enantioselective O–H or N–H insertion into a thia-Rh-carbene species.","PeriodicalId":18845,"journal":{"name":"Nature Catalysis","volume":"9 2","pages":"100-101"},"PeriodicalIF":44.6,"publicationDate":"2026-02-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146205370","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}
Enzyme catalysis drives chemical transformations essential for biological systems and diverse industrial applications. However, unravelling the complex relationships between enzymes and their catalytic reactions remains challenging. Here we introduce EnzymeCAGE, a catalytic-specific geometric foundation model trained on approximately 1.5 million structure-informed enzyme–reaction pairs spanning over 3,000 species. EnzymeCAGE integrates a geometry-aware multimodal architecture with evolutionary information to model the dependencies between enzyme structure, catalytic function and reaction specificity. We demonstrate that EnzymeCAGE accommodates both experimental and predicted enzyme structures and is applicable across a wide range of enzyme families and metabolites. Extensive evaluations reveal state-of-the-art performance in enzyme function prediction, reaction de-orphaning, catalytic site identification and biosynthetic pathway reconstruction, highlighting the potential of this approach to accelerate the discovery and engineering of advanced biocatalysts. Predicting the function of enzymes remains difficult and current computational methods require improvement. Now EnzymeCAGE, a geometric deep learning model, has been developed to more accurately predict the functions of uncharacterized enzymes and reconstruct biosynthetic pathways.
{"title":"A geometric foundation model for enzyme retrieval with evolutionary insights","authors":"Yong Liu, Chenqing Hua, Menglong Xu, Tao Zeng, Jiahua Rao, Zhongyue Zhang, Ruibo Wu, Jing-Ke Weng, Connor W. Coley, Shuangjia Zheng","doi":"10.1038/s41929-026-01478-y","DOIUrl":"10.1038/s41929-026-01478-y","url":null,"abstract":"Enzyme catalysis drives chemical transformations essential for biological systems and diverse industrial applications. However, unravelling the complex relationships between enzymes and their catalytic reactions remains challenging. Here we introduce EnzymeCAGE, a catalytic-specific geometric foundation model trained on approximately 1.5 million structure-informed enzyme–reaction pairs spanning over 3,000 species. EnzymeCAGE integrates a geometry-aware multimodal architecture with evolutionary information to model the dependencies between enzyme structure, catalytic function and reaction specificity. We demonstrate that EnzymeCAGE accommodates both experimental and predicted enzyme structures and is applicable across a wide range of enzyme families and metabolites. Extensive evaluations reveal state-of-the-art performance in enzyme function prediction, reaction de-orphaning, catalytic site identification and biosynthetic pathway reconstruction, highlighting the potential of this approach to accelerate the discovery and engineering of advanced biocatalysts. Predicting the function of enzymes remains difficult and current computational methods require improvement. Now EnzymeCAGE, a geometric deep learning model, has been developed to more accurately predict the functions of uncharacterized enzymes and reconstruct biosynthetic pathways.","PeriodicalId":18845,"journal":{"name":"Nature Catalysis","volume":"9 2","pages":"148-160"},"PeriodicalIF":44.6,"publicationDate":"2026-02-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146196751","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}
Enantioselective X–H bond insertion into Rh-carbenoids offers a robust approach for constructing chiral centres with heteroatoms. However, the synthesis of carboxylic acid derivatives that have two distinct heteroatoms on the α-carbon remains highly challenging because of the difficulties in accessing suitable heteroatom-substituted metallocarbene intermediates and achieving enantioselectivity in highly polar environments. Here we present a method for enantioselective insertion of O–H or N–H bonds into an α-thia-RhII-carbene species. This approach facilitates the synthesis of α,α-diheteroatomic carboxylic acids, a previously inaccessible chiral pool with unique electronic and structural properties. We identified two chiral proton-shuttling catalysts that enable highly enantioselective O–H or N–H insertion. This study introduces a versatile and programmable method for the enantioselective incorporation of two heteroatoms into a carbon centre. It broadens the scope of asymmetric insertion reactions and expands the chemical space of chiral carboxylic acids. The enantioselective construction of α-diheteroatomic carboxylic acids has long been a synthetic hurdle. Now, a thia-Rh-carbene platform enables O–H or N–H insertions, delivering this rare chiral motif for applications in peptide chemistry and drug development.
{"title":"Harnessing thia-Rh-carbenes for the enantioselective synthesis of chiral α,α-diheteroatomic carboxylic acids","authors":"Yajie Xing, Yuqi Fang, Yicheng Zhao, Jiean Chen, Yong Huang","doi":"10.1038/s41929-026-01481-3","DOIUrl":"10.1038/s41929-026-01481-3","url":null,"abstract":"Enantioselective X–H bond insertion into Rh-carbenoids offers a robust approach for constructing chiral centres with heteroatoms. However, the synthesis of carboxylic acid derivatives that have two distinct heteroatoms on the α-carbon remains highly challenging because of the difficulties in accessing suitable heteroatom-substituted metallocarbene intermediates and achieving enantioselectivity in highly polar environments. Here we present a method for enantioselective insertion of O–H or N–H bonds into an α-thia-RhII-carbene species. This approach facilitates the synthesis of α,α-diheteroatomic carboxylic acids, a previously inaccessible chiral pool with unique electronic and structural properties. We identified two chiral proton-shuttling catalysts that enable highly enantioselective O–H or N–H insertion. This study introduces a versatile and programmable method for the enantioselective incorporation of two heteroatoms into a carbon centre. It broadens the scope of asymmetric insertion reactions and expands the chemical space of chiral carboxylic acids. The enantioselective construction of α-diheteroatomic carboxylic acids has long been a synthetic hurdle. Now, a thia-Rh-carbene platform enables O–H or N–H insertions, delivering this rare chiral motif for applications in peptide chemistry and drug development.","PeriodicalId":18845,"journal":{"name":"Nature Catalysis","volume":"9 2","pages":"173-183"},"PeriodicalIF":44.6,"publicationDate":"2026-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146135503","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}
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