Shibashish Jaydev after successfully defending his PhD work at ETH Hönggerberg in September 2024.
In a recent publication, NCCR Catalysis researchers and colleagues highlight the importance of transport phenomena in chemical recycling of polyolefins and derive a metric for catalyst performance evaluation. Learn more about the work from Shibashish Jaydev in this Behind The Publication feature!

Could you tell us about yourself and the way toward this project?
I started at ETH Zurich as a Master’s student in 2018 and then decided to stay for a PhD. I had the pleasure of working on a variety of scientific topics, such as multiphase flows, microfabrication, cytometry and image processing. The common aspect of my student career was that I always wanted to try something new.
At some point, I felt I should come back to my core competence in chemical reaction engineering and approached Prof. Javier Pérez-Ramírez for a PhD position on the topic of chemical recycling of plastics. We decided to tackle polyolefins (polyethylene and polypropylene, comprising around 60% of all plastic waste), using an emerging route called hydrogenolysis, where hydrogen is also a reactant. After initially working on nanoscale catalyst design, we decided to shift our focus to the reactor scale due to the practical nature of the chemical recycling problem. With increasing scale, we realized that the reaction was heat and mass transfer limited, thereby hindering us from realizing the full potential of our catalysts. This led to the conception of this project to assess the influence of transport processes on catalyst effectiveness, which we could pursue thanks to an ETH Grant.


Prof. Javier Pérez-Ramírez, Shibashish Jaydev and Dr. Antonio José Martín Fernández from the aCe group at ETH Hönggerberg in September 2024.
What are the motivation and main results of this project?
In spite of designing and evaluating catalysts that showed great promise, we were convinced to be limited by factors at the reactor scale. The batch reaction we investigated involves three distinct phases, and can only take place when the hydrogen, the catalyst particles and the plastic molecules come together. This means the reaction had to be limited by transport processes, particularly mass transfer, owing to the high viscosity of the plastic melt. An easy way to show this was the changing catalytic performance with the stirring rate. As every research group working in this field uses a different setup, a different stirrer, there was no real way of assessing the extent to which external factors impacted the intrinsic catalyst performance. In this work, we present a means by which this can be done rather easily, independent of the setup or the catalysts.

Which was the main challenge? How did you address it?
Transport processes within a batch reactor system in plastic recycling could be influenced by a multitude of factors - viscosity, stirring speed, vessel dimensions, density and the extent of interfacial contact between the phases. The biggest challenge was to combine these factors into a single equation and present it in an accessible manner for other researchers. We addressed this by looking into possible dimensionless numbers that could help us account for all the factors at once. We thus arrived at a reinterpretation of the well-known power number, something other practitioners could also employ in their own research.


Shibashish Jaydev next to the parallel pressure reactor setup used in the study.
What impact did the ETH Grant have on this work?
As the ETH grant is awarded to high-risk, high-reward projects, the chemical recycling project was a perfect candidate. It provided us with the financial freedom to take risks in terms of exploring and pursuing radically innovative ideas in the initial phases of the project. We were able to expand the scope of our research in catalyst design and explore this reaction thanks to the support provided by the ETH grant.The solid foundation we could lay down owing to the ETH grant culminated in this project which, as a precursor, required access to superior catalysts, a sophisticated setup and other state-of-the-art technologies made possible through the grant.

What is your view on the integration of chemical recycling of plastics in Phase II of NCCR Catalysis?
The project, after its successful run so far, is now at a juncture where it requires multi-domain expertise and collaboration. It has now matured enough to need the involvement of more than one research group - material scientists to study rheology, chemists for operando studies, process and systems engineers for techno-economic studies and also social scientists for macro-level study of the plastic waste problem. I believe NCCR Catalysis offers this collaborative platform to exchange ideas and effectively tackle this multifaceted challenge. Besides, the platform also offers greater visibility to this research topic, inviting broader interests.


Polyolefins - among them polypropylene, which can be made into bottle caps - account for 60% of all plastic waste. © Shibashish Jaydev
What are your future, post-graduation plans?
Right after my PhD, I will start as an R&D Engineer in the chemical process development industry. Since my core interest lies in chemical engineering, I wish to continue working on the design of processes and reactors. I will, however, look to expand my knowledge in the direction of life cycle assessments and economic aspects of chemical processes. A long-term priority for me would be to maintain a solid work-life balance with a lot of sports and spending more time in the mountains.

Publication details:
Assessment of transport phenomena in catalyst effectiveness for chemical polyolefin recycling. S.D. Jaydev, A.J. Martín, D. Garcia, K. Chikri, J. Pérez-Ramírez. Nat. Chem. Eng. 2024, 1, 565. DOI: 10.1038/s44286-024-00108-3.

On 11 September 2024, we officially launched our program's second funding phase (2024-2028) at Welle7 in Bern with our PIs and group delegates! The meeting served to initiate discussions on our grand research and structure-related challenges and to strengthen collaborations.



We started with input on and insights into program operations and gender balance, plans for higher educational programs, and our network-wide data strategy.



We then enjoyed interactive sessions prepared by our WP Coordinators and colleagues on the standardization of methodologies, strategies for bridging activities in renewable platforms and complex molecules, long-term stability challenges and opportunities in catalysis, and ways to leverage data within our program. We wrapped the meeting up with perspectives on the definition and integration of sustainability and plans for strategic partnerships and the upcoming months.

Group photo of the ETH Zurich-NUS CHI meeting participants taken at NUS on 3 September 2024.
In a recent visit to the National University of Singapore (NUS), delegates from ETH Zurich met with members of the Centre for Hydrogen Innovations (CHI) for a symposium on Replacing Fuels by Chemistry. The symposium was held to strengthen Swiss-Singaporean exchanges in this area, in particular between NCCR Catalysis and NUS-CHI.


Panel discussion at the NUS CHI-ETH Zurich symposium with ETH Zurich professors Victor Mougel, Christophe Copéret, Javier Pérez-Ramírez, Gonzalo Guillén-Gosálbez and Christoph Müller.
The ETH Zurich delegation included NCCR Catalysis members Prof. Javier Pérez-Ramírez (Program Director), Dr. Sharon Mitchell (Program Advisor), Prof. Christophe Copéret (co-coordinator of WP3 Advanced tools), Prof. Gonzalo Guillén-Gosálbez (co-coordinator of WP5 Sustainability), and Prof. Christoph Müller (Principal Investigator), and Prof. Victor Mougel.


Prof. Javier Pérez-Ramírez with NUS hosts professors Dan Zhao (CHI), Ning Yan (CHI Program Director) and Jason Yeo.
As Program Directors of CHI and NCCR Catalysis, respectively, Prof. Ning Yan and Prof. Javier Peréz-Ramírez gave welcoming addresses to kick off the meeting.

The ETH Zurich delegation contributed talks on:


Prof. Javier Pérez-Ramírez: Catalysis and Sustainability: A Journey from Atom to Planet
Prof. Christophe Copéret: Preparation and Characterisation of Heterogeneous Catalysts, One Atom at a Time
Prof. Gonzalo Guillén-Gosálbez: Sustainability Metrics for Chemicals Within Planetary Boundaries
Prof. Christoph Müller: CO2 Capture and Thermocatalytic CO2 Conversion: Model Materials and Their Characterisation
Prof. Victor Mougel: Bio-Inspired Strategies for the Design of Electrocatalysts for Small Molecule Activation


They also contributed to a panel discussion on the role of science, education and policy in decarbonizing the chemical industry.

In addition to the symposium, the visit also included sightseeing and meeting with NUS students, and exchanges with the Singapore-ETH Centre. We thank the delegation’s hosts for their warm welcome and look forward to further fruitful exchanges!


Members of the ETH Zurich delegation with their hosts, visiting the Gardens by the Bay with NUS students and the National Orchid Garden Singapore Botanic Gardens.

We’re excited to announce the four recipients of our 2024 Young Talents Fellowship, who will begin their Master’s theses within our member groups in 2024 and 2025. Congratulations and welcome to our network, Aline, Shaipranesh, Nadiia, and Julia!

Aline Hartgers, from Belgium, studies Mathematical Engineering at KU Leuven, and will join Prof. Kjell Jorner’s group at ETH Zürich.
Shaipranesh Senthilkumar, from India, studies Computer Science & Chemistry at BITS Pilani and will join Prof. Philippe Schwaller’s group at EPFL.
Nadiia Vorontsova, from Ukraine, studies Chemistry at the University of Geneva, where she will join Prof. Ross Milton's group.
Julia Ravagnani, from Italy and France, studies Sustainable Chemical Engineering at EPFL and will join Prof. Gonzalo Guillén-Gosálbez's group at ETH Zurich.
The Young Talents Fellowship supports students with exceptional academic records and diverse backgrounds. It provides them with the opportunity to conduct a Master’s thesis project in a research group associated with NCCR Catalysis and establish their connections and ideas in a multidisciplinary, cross-fertilizing environment of research excellence. This initiative to promote fair representation in catalysis research was launched in 2022.

Team portrait, from left to right: Andrea Ruiz-Ferrando, Dr. Javier Heras-Domingo, and Dr. Adam Clark.In March, two researchers from ICIQ in Spain came to PSI and ETH Zurich, Switzerland for a one-week lab exchange supported through the NCCR Catalysis Catalyzer Program. Meet Andrea Ruiz-Ferrando and Dr. Javier Heras-Domingo, who share their impressions from their exchange hosted by Dr. Adam Clark, and their experiences on bridging the gap between experimental and computational groups!

Hi Andrea and Javi, could you tell us about yourselves and your research within NCCR Catalysis?Andrea: I hold a degree in chemistry and have been a PhD student in the group of Prof. Núria López at ICIQ since 2020. My research is centered on the fascinating realm of single-atom catalysts within the domain of theoretical chemistry. Specifically, I delve into finding experimentally guided synthesis-structure-property relationships inherent to these catalytic systems. What makes my work particularly exciting is the interdisciplinary nature of my approach: I collaborate with experimentalists, bridging the gap between theory and practice. I enjoy engaging in social activities, whether it’s exploring new places or meeting new people, and the lab exchange was a great opportunity for this.Javi: Originally from Barcelona, I completed my PhD in Computational Chemistry at the Universitat Autònoma de Barcelona. My academic journey then took me to the United States, where I spent three enriching years at Carnegie Mellon University for my first postdoctoral researcher position. During this time, I collaborated with Facebook AI to dive into data science and deep learning approaches applied to chemistry and, in particular, to heterogeneous catalysis. Nowadays, I’m a postdoctoral researcher in Prof. Núria López’s research group, focusing on pushing the boundaries of characterization techniques leveraging the power of artificial intelligence (AI), with the aim to extract more quantitative data that will help to design better catalysts with tailored properties.Javi, Andrea and Adam in front of PSI’s Swiss Light Source facilities (left), and Javi and Adam discussing their project (right).How did the collaboration between the López, Pérez-Ramírez groups and Dr. Adam Clark emerge, and what insights have you gained from this collaboration?Javi: The smart characterization research line originated from a collaborative effort between Prof. Núria López’s group at ICIQ, Prof. Javier Pérez-Ramírez at ETH Zurich, and the Barcelona Supercomputing Center (BSC), implementing a deep learning model to detect single-atom catalysts via electron microscopy back in the pandemic. Our current project, a collaboration between ICIQ, ETH, and PSI, aims to enhance catalyst design through advanced characterization strategies, leveraging automated data generation and AI in synchrotron-based techniques like XANES (X-ray Absorption Near Edge Structure) and EXAFS (Extended X-ray Absorption Fine Structure). This approach promises advancements in catalysis, with far-reaching socio-economic impacts.You recently did a one-week lab exchange at PSI and ETH Zurich, Switzerland. How has this exchange benefited you as researchers and the project?Javi: The Catalyzer Program we recently participated in has proven to be an invaluable asset for advancing our current research project. During an intensive one-week laboratory exchange, we gained profound insights into the intricacies of extracting data from EXAFS spectra. This hands-on experience has significantly enriched our understanding, placing us in a much stronger position to incorporate AI into enhancing this technique. The knowledge and techniques acquired through this program have not only bolstered our research capabilities but also opened new avenues for innovation in applying AI to improve data analysis and extraction methods in our field.Andrea, Adam, and Javi having dinner with Dr. Olga Safonova, NCCR Catalysis Principal Investigator at PSI (left), and Javi and Andrea meeting with Vera Giulimondi and Dr. Sharon Mitchell from the group of NCCR Catalysis Director Prof. Javier Pérez-Ramírez at ETH Zurich (right).What advice would you give other early-career researchers on collaborations and exchanges between labs?Andrea: Forge fruitful collaborations by actively seeking shared interests and laying the foundation with ontologies - the common language that ensures effective communication. Embrace diverse perspectives to collaboratively define the project's scope and determine the correct methodology for seamless progress. Be adaptable to changes and uncertainties, cultivating a collaborative mindset that views differences as opportunities for collective growth. Ensure the adoption of an integrative approach right from the outset, emphasizing a cooperative evolution of the project. This proactive stand prevents potential misconceptions and exploits synergistic relationships across research groups.What will be the next steps in your collaboration?Andrea & Javi: The next phase of our collaboration is set to significantly enhance our AI method by integrating experimental data. This pivotal step will not only broaden the method’s applicability but also ensure its robustness in predicting outcomes in experimental environments. Such a move is essential, as relying solely on theoretical data limits our understanding and the potential for real-world applications. Incorporating experimental insights will equip our AI approach with a much-needed depth, making it a more general and powerful tool for navigating the complexities of experimental conditions.Thank you so much for sharing your experience! We wish you and your colleagues the very best for your project.
Learn more about Andrea’s research here and here, and connect with her on Twitter/X and LinkedIn. Learn more about Javier’s research here and here, and connect with him on Twitter/X and LinkedIn.

For our second Trailblazers feature, meet Dr. Anastasiia Komarova (she/her) from EPFL in the group of Prof. Jeremy Luterbacher! She has been working across three continents with the goal of engineering a greener future in chemistry. During her PhD studies, she filed three patents and received several awards.Hi Anastasiia, could you tell us about yourself and your research within NCCR Catalysis?
With pleasure! I am a PhD researcher at Jeremy Luterbacher’s group at EPFL. My research, supported by NCCR Catalysis, focuses on developing a novel class of green solvents from non-edible lignocellulosic biomass. Imagine starting with something as simple as corn cobs in the flask – and then watching the magic of chemistry unfold to create valuable nature-inspired chemical products! Our new solvents offer a renewable alternative to traditional toxic and fossil-derived counterparts. We now see growing interest in our solvents from industry and research institutions as they shift toward more sustainable practices. That’s why we’ve recently scaled up solvent production to a multi-kg scale to ensure everyone can get a sample to try! Outside the lab, you might find me playing the keys in the music band or hitting tennis balls – activities that keep my creative energies flowing!Anastasiia showcasing a novel green solvent made from biomass at EPFL (left) and performing with her band at Fécule Festival in 2023 organized by the University of Lausanne (right).What made you consider a career in science, and what/who got you interested in science in the first place?As a teenager, I enjoyed chemistry, biology, and math classes - though I wasn't the quintessential science geek. When figuring out what to do after high school, I sought advice from my family. Most of them said something like, “Pick anything but what I do for a living”. The only exceptions were my uncle and aunt, both brilliant scientists, who advised me to “go for science like we did! Do chemistry; it’s really cool!”. I've never regretted this choice and am grateful to them for inspiring my career path in science!Where are you from and what is your background?
I was born and raised in Siberia, Russia. After highschool, I enrolled in a prestigious and competitive Chemistry program at Novosibirsk State University in Akademgorodok, a unique place surrounded by Siberian nature and renowned research institutions just outside the bustling city of Novosibirsk. During my studies, I worked with scientists from these institutions to complete both my Bachelor’s and Master’s theses. I was a proactive student and seized every opportunity to gain new experience. This drive first led me to explore the academic world in Europe (Italy), and then in the USA, where I worked for a while as a researcher. Inspired by these international experiences, I decided to pursue a PhD position abroad and ultimately chose EPFL in Switzerland! To me, Lausanne has a somewhat similar vibe to the one I experienced in Akadem: collaborative, friendly, and intellectually vibrant.What value has NCCR Catalysis brought to you as an early-career researcher?
NCCR Catalysis opened the door for me to a unique community of leading experts across various branches of chemistry. This opportunity allowed me to find key collaborators for my doctoral project. Together, we elevated this work to new heights, something I couldn't have achieved on my own. Plus, presenting my research at several NCCR Catalysis Annual Meetings was a fantastic experience. I got a ton of helpful feedback, won the best talk prize once, and made valuable connections in my field.Anastasiia presenting at the NCCR Catalysis Annual Retreat 2022 (left), where she received a best talk prize, awarded by Dr. Sharon Mitchell, Program Advisor, and Prof. Jérôme Waser, Co-Director (right). © NCCR CatalysisDuring your doctoral degree, you had three patents granted. Could you tell us about this experience, and how it enriched your studies?
Patenting your inventions is very exciting! It means that the technology or product you are developing has practical value and might one day hit the market. The patenting process, though, is quite complex and vastly different from writing a research article. Fortunately, I wasn’t alone on this journey. I received a lot of support from our Technology Transfer Office on campus, and I even took a course offered by EPFL to learn more about what patent attorneys usually do. This experience was a valuable part of my doctoral studies and also revealed an interesting alternative career path for researchers in STEM like myself.What advice would you give other female early-career researchers in STEM?
Networking, networking, and once again… networking! Join events, conferences, and mentorship programs where you can connect with industry experts and great scientists. Learn how to effectively communicate your research to people with different backgrounds - you can even practice with your grandparents or younger siblings! Don’t be afraid of changing your research area as you transition from the Bachelor’s to Master’s and then to the PhD level. But always prioritize finding the right advisor and supportive work environment over the specific research project. Above all, be kind to yourself and trust your intuition!Anastasiia presenting her NCCR Catalysis work (left) and receiving the Runner-up Award for Best Oral Presentation in Catalysis Sciences & Engineering from the Swiss Chemical Society at the Fall Meeting 2023, awarded by Markus Steinke, representative of Metrohm (right). © Swiss Chemical SocietyYou recently obtained your doctoral degree - congratulations! What will be your next adventure?
Thank you! Right after passing my PhD defense, I embarked on my next adventure by flying to an island in the middle of the Atlantic Ocean to rest and reflect on what I wanted to do next. After completing PhD, you have so many options! I am flexible and open to all opportunities, from continuing in academia as a postdoc to making a leap to industry jobs in R&D or process development. Additionally, here in Switzerland, there's a plethora of startup companies. Why not consider joining one or even founding a new one? 😊Thank you so much for sharing your experience! We wish you the very best for your next steps.
Learn more about Anastasiia’s research here and connect with her on LinkedIn and Instagram.

Team portrait, from left to right: Dr. Thaylan Pinheiro Araújo, Dr. Jordi Morales Vidal, Dr. Mikhail Agrachev, and Patrik Willi.
In a recent collaborative publication, a team of experimental and computational experts from four NCCR Catalysis member groups investigated a sustainable class of catalyst promoters and their workings. Learn more about the work from Dr. Thaylan Pinheiro Araújo (aCe lab, ETHZ), Dr. Jordi Morales Vidal (TheorHetCat Group, ICIQ), Dr. Mikhail Agrachev (EPR Research Group, ETHZ), and Patrik Willi (Functional Materials Laboratory, ETHZ) in this Behind The Publication feature!

Can you briefly introduce the concept of your project and your roles?
Thaylan: The production of chemicals places a burden on our planet; our study addresses the sustainable production of methanol, a key building block for the chemical industry, through CO2 valorization. We aimed to systematically investigate the promotion of mixed zinc-zirconium oxides (ZnZrOx), a promising catalyst family for CO2 hydrogenation to methanol. Building upon our past collaborative endeavors within the NCCR Catalysis framework, multiple groups with distinct expertise joined forces to tackle this challenge. Among diverse hydrogenation metals examined, we - surprisingly! - identified copper as the most effective promoter, exceeding even palladium, and provided atomic-level rationalization of the working state of the new Cu-promoted ZnZrOx catalyst. Our findings show the potential for an earth-abundant, more sustainable promoter class.
My primary role in this project was to closely collaborate with all team members, facilitating the exchange of insights and ultimately synthesizing their invaluable contributions into the cohesive narrative of our study.


The team used a standardized flame spray pyrolysis approach to prepare ZnZrOx catalysts with small amounts (0.5 mol%) of diverse hydrogenation metals (Re, Co, Au, Ni, Rh, Ag, Ir, Ru, Pt, Pd, and Cu).
How did the collaboration between your groups and disciplines come about?
Thaylan: Catalysis, with its multidisciplinary nature spanning various scales, inherently requires complementary expertise. The collaboration among our groups with diverse know-how - from standardized catalyst synthesis and evaluation to in-depth characterization and theoretical simulations - flowed seamlessly in this study. Indeed, our collaboration felt instinctive, given our successful history of tackling other challenging questions within the NCCR Catalysis since 2021, when we first came together to investigate metal promotion in In2O3-catalyzed methanol synthesis via CO2 hydrogenation.

How did your experience working with characterization and mechanism analysis help advance your understanding of the catalyst?
Mikhail: Our team’s broad expertise in different fields helped us work on these complex catalysts. From the point of view of EPR methodology, the main novelty was to bring concepts from magnetism and solid-state physics together with traditional EPR approaches to get a structural and mechanistic understanding of the catalytic process. Also, performing the measurements in-situ/operando is still uncommon in the field. Of course, close collaboration and exchange of results and ideas between the researchers was essential to achieve our results, as one can hardly answer the big questions in catalysis by applying a single method.

Were there any unexpected challenges during the collaboration, and how did you address them?
Mikhail: The initial challenge was communicating with researchers from different disciplines. My background is in spectroscopic/physical chemistry, and my approach is often very different from that of collaborators, who are chemical engineers and computational chemists. However, as I learned over several years of close and fruitful collaborations, the ability to approach challenges from different perspectives makes it possible to solve problems in sustainable chemistry. Thanks to these collaborations and changes in perspective, we made relevant scientific contributions, and I became more open-minded, both scientifically and personally.

What message or insight do you hope readers take away from your collaborative work?
Patrik: This collaboration demonstrates the potency of interdisciplinary work in tackling current challenges in catalysis and sustainable chemistry. Scientifically, each contribution – from state-of-the-art characterization to modeling and preparation – was indispensable for obtaining and understanding these novel catalysts. The shared goals and clear communication throughout the project were vital to its success. Personally, our joint endeavor forged lasting bonds across the research groups, and we hope our example encourages others to unlock the full potential of collaborative work.


Visualization of Cu0 species forming Zn-rich low-nuclearity CuZn clusters on the ZrO2 surface during the reaction, which correlates with the generation of oxygen vacancies in their vicinity.
Where do you see the intersection of catalyst development, computational chemistry and mechanism elucidation research heading in the field of heterogeneous catalysis?
Jordi: The intersection between experiments and modeling is crucial for the efficient design of novel materials and processes. The synergy between these two fields leverages their strengths and is greater than the sum of their parts. In our work, the in-depth experimental characterization was pivotal for building representative models of the Cu-ZnZrOx system for density functional theory simulations. We used these models to provide insights at the atomic level to reveal synthesis-structure-performance relationships. This approach paves the way for performing high-throughput screening of catalytic materials coupled with machine learning to accelerate the discovery of relevant catalysts for green methanol production.

What role has NCCR Catalysis played in developing this work?
Thaylan: The program was pivotal in developing this work by fostering collaboration among groups, facilitating larger-scale projects, and providing access to a broad community of researchers in Switzerland and beyond. Our groups could not have accessed the necessary resources and achieved these synergistic efforts individually, and the consortium framework enhanced the scope and impact of our research.

Publication details:
Low-nuclearity CuZn ensembles on ZnZrOx catalyze methanol synthesis from CO2. T. Pinheiro Araújo, G. Giannakakis, J. Morales-Vidal, M. Agrachev, Z. Ruiz-Bernal, P. Preikschas, T. Zou, F. Krumeich, P.O. Willi, W.J. Stark, R.N. Grass, G. Jeschke, S. Mitchell, N. López, J. Pérez-Ramírez. Nat. Commun. 2024, 15, 3101. DOI: 10.1038/s41467-024-47447-6.

In Spring 2024, we gathered our amazing community and supporters to celebrate our program's continuation to its second funding phase (2024-2028) and our many achievements in sustainable chemistry and beyond during the past four years!
We had a lovely evening at Zentrum Paul Klee in Bern, where we had a short toast, food and drinks, lots of cake, and karaoke.
We're grateful for the continued support of the Swiss National Science Foundation, ETH Zurich, and EPFL, and we thank our Review Panel for continuing to challenge us to be at the forefront of sustainable chemistry.