{"title":"Modeling the impact of structure and coverage on the reactivity of realistic heterogeneous catalysts","authors":"Benjamin W. J. Chen, Manos Mavrikakis","doi":"10.1038/s44286-025-00179-w","DOIUrl":"10.1038/s44286-025-00179-w","url":null,"abstract":"Adsorbates often cover the surfaces of catalysts densely as they carry out reactions, dynamically altering their structure and reactivity. Understanding adsorbate-induced phenomena and harnessing them in our broader quest for improved catalysts is a substantial challenge that is only beginning to be addressed. Here we chart a path toward a deeper understanding of such phenomena by focusing on emerging in silico modeling methodologies, which will increasingly incorporate machine learning techniques. We first examine how adsorption on catalyst surfaces can lead to local and even global structural changes spanning entire nanoparticles, and how this affects their reactivity. We then evaluate current efforts and the remaining challenges in developing robust and predictive simulations for modeling such behavior. Last, we provide our perspectives in four critical areas—integration of artificial intelligence, building robust catalysis informatics infrastructure, synergism with experimental characterization, and adaptive modeling frameworks—that we believe can help surmount the remaining challenges in rationally designing catalysts in light of these complex phenomena. Understanding adsorbate-induced phenomena and leveraging them in the design of improved catalysts presents an exciting challenge that is only beginning to be addressed. This Review explores how cutting-edge computations, combined with in situ and operando experiments, can unravel the dynamic interplay between adsorbates and catalysts, and how these interactions can be used for rational catalyst design.","PeriodicalId":501699,"journal":{"name":"Nature Chemical Engineering","volume":"2 3","pages":"181-197"},"PeriodicalIF":0.0,"publicationDate":"2025-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.nature.com/articles/s44286-025-00179-w.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143690310","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Ren Wei, Gert Weber, Lars M. Blank, Uwe T. Bornscheuer
{"title":"Process insights for harnessing biotechnology for plastic depolymerization","authors":"Ren Wei, Gert Weber, Lars M. Blank, Uwe T. Bornscheuer","doi":"10.1038/s44286-024-00171-w","DOIUrl":"10.1038/s44286-024-00171-w","url":null,"abstract":"Plastics (synthetic polymers) play an essential role in modern living, but their uncontrolled disposal has led to severe environmental impacts. The production of plastics is based on fossil feedstocks, which are associated with detrimental climate effects. Thus, sustainable concepts for the re- and upcycling of plastic waste are urgently required. Biotechnological approaches have recently emerged as innovative alternatives to conventional methods. Engineered ester hydrolases have enabled large-scale industrial recycling of the abundant polyester polyethylene terephthalate through monomer recovery, and recently discovered novel enzymes can depolymerize other plastics with hydrolyzable backbones. For plastics with only saturated carbon–carbon bonds in their backbones, such as polyolefins and polystyrene, a chemo-biotechnological process appears to be a viable option, where engineered microorganisms can metabolize small-molecule products from a (thermo)chemical polymer deconstruction to produce value-added products. Here recent achievements using biocatalytic and biotechnological methods are discussed. Plastics play an essential role in modern life, but their uncontrolled disposal has led to severe environmental impacts. Sustainable strategies for reusing plastics waste are urgently needed. This Perspective examines biotechnological solutions for plastics recycling and upcycling, with an emphasis on the process-oriented challenges involved in achieving a circular plastics economy.","PeriodicalId":501699,"journal":{"name":"Nature Chemical Engineering","volume":"2 2","pages":"110-117"},"PeriodicalIF":0.0,"publicationDate":"2025-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143490055","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Qixuan Hu, Xuyi Luo, Lawal Adewale Ogunfowora, Abhay Athaley, Jason S. DesVeaux, Bruno C. Klein, Shu Xu, Pengfei Wu, Zitang Wei, Chenjian Lin, Tejaswini Haraniya, Dominick Maiorano, Bryan Boudouris, Jianguo Mei, Meltem Urgun-Demirtas, Gregg T. Beckham, Brett M. Savoie, Letian Dou
{"title":"Scalable, biologically sourced depolymerizable polydienes with intrinsically weakened carbon–carbon bonds","authors":"Qixuan Hu, Xuyi Luo, Lawal Adewale Ogunfowora, Abhay Athaley, Jason S. DesVeaux, Bruno C. Klein, Shu Xu, Pengfei Wu, Zitang Wei, Chenjian Lin, Tejaswini Haraniya, Dominick Maiorano, Bryan Boudouris, Jianguo Mei, Meltem Urgun-Demirtas, Gregg T. Beckham, Brett M. Savoie, Letian Dou","doi":"10.1038/s44286-025-00183-0","DOIUrl":"10.1038/s44286-025-00183-0","url":null,"abstract":"Currently, there are few examples of circularly recyclable polymers with all-carbon backbones, probably owing to the challenge of using selective C–C bond cleavage to efficiently produce monomers in recycling processes. Here we demonstrate a series of biologically sourced polymuconate polymers synthesized via simple free-radical polymerization that exhibit intrinsically weakened C–C bonds and controlled chemical recycling to monomers. Modifying the side chains and copolymerization ratios allows a wide range of mechanical property tuning, achieving performances comparable to those of commercial plastics such as polystyrene, polymethyl methacrylate and polybutadiene. Techno-economic analysis and life cycle assessment for production at a scale of 100 kilotons per year show that the materials are currently slightly more expensive and environmentally intensive compared with conventional rubbers. However, use of recycled materials via depolymerization can greatly decrease the cost and environmental impacts of polymuconate production (for example, down to US$1.59 per kilogram) to outperform its commercial counterparts. This study reports on biologically sourced polymuconate polymers with weakened C–C backbone bonds, designed for closed-loop chemical recycling to monomers. Synthesized via free-radical polymerization, these materials achieve tunable mechanical properties comparable to those of commercial plastics. A techno-economic analysis shows that recycling significantly reduces costs and environmental impacts, enhancing the competitiveness of these polymers in the sustainable plastics market.","PeriodicalId":501699,"journal":{"name":"Nature Chemical Engineering","volume":"2 2","pages":"130-141"},"PeriodicalIF":0.0,"publicationDate":"2025-02-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143490066","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Recyclable polyolefin-like materials with weakened all-carbon backbones","authors":"Louise Breloy, Haritz Sardon","doi":"10.1038/s44286-025-00175-0","DOIUrl":"10.1038/s44286-025-00175-0","url":null,"abstract":"Polyolefins are challenging to recycle following a circular model owing to the recalcitrance of their constitutive C–C bonds. Now, a strategy based on intrinsically weakened C–C bonds is proposed to design biologically derived polyolefin-like materials that can be readily deconstructed back to monomers.","PeriodicalId":501699,"journal":{"name":"Nature Chemical Engineering","volume":"2 2","pages":"97-98"},"PeriodicalIF":0.0,"publicationDate":"2025-02-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143490068","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Getting rid of CO2 for good","authors":"Dan Yang, Ken Chiang, Torben Daeneke","doi":"10.1038/s44286-025-00176-z","DOIUrl":"10.1038/s44286-025-00176-z","url":null,"abstract":"Converting CO2 into value-added solid carbon is a longstanding ambition in CO2 removal, but it is often limited by thermodynamic and kinetic constraints. To address this, a tandem reactor system has been developed to efficiently convert CO2 into carbon nanofibers.","PeriodicalId":501699,"journal":{"name":"Nature Chemical Engineering","volume":"2 2","pages":"95-96"},"PeriodicalIF":0.0,"publicationDate":"2025-02-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143490067","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Zhenhua Xie, Erwei Huang, Kevin K. Turaczy, Samay Garg, Sooyeon Hwang, Prabhakar Reddy Kasala, Ping Liu, Jingguang G. Chen
{"title":"Biogas sequestration to carbon nanofibers via tandem catalytic strategies","authors":"Zhenhua Xie, Erwei Huang, Kevin K. Turaczy, Samay Garg, Sooyeon Hwang, Prabhakar Reddy Kasala, Ping Liu, Jingguang G. Chen","doi":"10.1038/s44286-025-00182-1","DOIUrl":"10.1038/s44286-025-00182-1","url":null,"abstract":"Upgrading decentralized biogas represents a sustainable route to produce valuable products while mitigating two potent greenhouse gases, namely, methane (CH4) and carbon dioxide (CO2). Conventional dry reforming of CH4 with CO2 yields syngas with low H2/CO ratios (≤1) and requires high temperatures (>800 °C) to overcome equilibrium constraints and abate coke deposition, which limits commercial implementation. Here we demonstrate the conversion of biogas into value-added carbon nanofibers via reaction integration in tandem reactors, while reducing the reaction temperature, shifting equilibrium limits and yielding H2-enriched syngas (H2/CO = 2–3) as a byproduct. Experimental and theoretical insights reveal that potassium (K) modification enhances carbon nanofiber formation due to synergistic effects via a balanced interplay between KOx-induced cobalt facets and cobalt carbide species. The energy cost and CO2 footprint analyses highlight the potential advantages of tandem processes for the sustainable upgrading of biogas into valuable solid carbon products. Upgrading biogas to valuable solid carbon can potentially lead to negative CO2 emissions with long-term carbon storage but faces substantial thermodynamic and kinetic limits using a single reactor. Tandem strategies can decouple reactions into tandem reactors, integrate non-equilibrium processes and identify synergistic catalytic sites to enhance carbon nanofiber production.","PeriodicalId":501699,"journal":{"name":"Nature Chemical Engineering","volume":"2 2","pages":"118-129"},"PeriodicalIF":0.0,"publicationDate":"2025-02-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143490065","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"One year of Nature Chemical Engineering","authors":"","doi":"10.1038/s44286-025-00180-3","DOIUrl":"10.1038/s44286-025-00180-3","url":null,"abstract":"As we celebrate the journal’s inaugural volume, we reflect on a year of exciting content with several highlights from 2024 and look towards the future of both the field and the journal.","PeriodicalId":501699,"journal":{"name":"Nature Chemical Engineering","volume":"2 1","pages":"1-2"},"PeriodicalIF":0.0,"publicationDate":"2025-01-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.nature.com/articles/s44286-025-00180-3.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143121585","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Claire S. Adjiman, Panagiota Angeli, André Bardow, Stacey F. Bent, Nigel Brandon, Katie Galloway, Raymond J. Gorte, Gonzalo Guillén-Gosálbez, Claudia Gutiérrez-Antonio, Marta C. Hatzell, Michael C. Jewett, Marlene Kanga, Michael Köpke, Markus Kraft, Ung Lee, Yayuan Liu, Guanghui Ma, Ewa Marek, Massimo Morbidelli, Eranda Nikolla, Maria Papathanasiou, Ah-Hyung ‘Alissa’ Park, Ingo Pinnau, Shi-Zhang Qiao, Vivek V. Ranade, Luis Ricardez-Sandoval, Sindia M. Rivera-Jiménez, Kirti Chandra Sahu, Berend Smit, Randall Q. Snurr, Cíntia Soares, Kevin Solomon, Kazuhiro Takanabe, Xiaonan Wang, Fei Wei, Matthias Wessling, Kathryn Whitehead, John M. Woodley, Zaiku Xie, Yushan Yan
{"title":"Exploring the potential landscape of chemical engineering science","authors":"Claire S. Adjiman, Panagiota Angeli, André Bardow, Stacey F. Bent, Nigel Brandon, Katie Galloway, Raymond J. Gorte, Gonzalo Guillén-Gosálbez, Claudia Gutiérrez-Antonio, Marta C. Hatzell, Michael C. Jewett, Marlene Kanga, Michael Köpke, Markus Kraft, Ung Lee, Yayuan Liu, Guanghui Ma, Ewa Marek, Massimo Morbidelli, Eranda Nikolla, Maria Papathanasiou, Ah-Hyung ‘Alissa’ Park, Ingo Pinnau, Shi-Zhang Qiao, Vivek V. Ranade, Luis Ricardez-Sandoval, Sindia M. Rivera-Jiménez, Kirti Chandra Sahu, Berend Smit, Randall Q. Snurr, Cíntia Soares, Kevin Solomon, Kazuhiro Takanabe, Xiaonan Wang, Fei Wei, Matthias Wessling, Kathryn Whitehead, John M. Woodley, Zaiku Xie, Yushan Yan","doi":"10.1038/s44286-025-00172-3","DOIUrl":"10.1038/s44286-025-00172-3","url":null,"abstract":"As part of the first anniversary issue of Nature Chemical Engineering, we present a collection of opinions from 40 researchers within the field on what they think are the most exciting opportunities that lie ahead for their respective topics.","PeriodicalId":501699,"journal":{"name":"Nature Chemical Engineering","volume":"2 1","pages":"19-25"},"PeriodicalIF":0.0,"publicationDate":"2025-01-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.nature.com/articles/s44286-025-00172-3.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143121582","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Microbes get by with a little help from their friends","authors":"Sujit Datta","doi":"10.1038/s44286-024-00164-9","DOIUrl":"10.1038/s44286-024-00164-9","url":null,"abstract":"Sujit Datta demonstrates how scaling arguments, thermodynamics and transport phenomena can be deployed to describe the motion of microbial collectives.","PeriodicalId":501699,"journal":{"name":"Nature Chemical Engineering","volume":"2 1","pages":"90-90"},"PeriodicalIF":0.0,"publicationDate":"2025-01-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143121617","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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