Catalysis Science & Technology Emerging Investigator- Aleix Comas Vives

Aleix Comas Vives is an Assistant Professor in Theoretical Chemistry at TU Wien and an associated researcher at the Autonomous University of Barcelona (UAB). He studied Chemistry and got his Ph.D. in Theoretical and Computational Chemistry at UAB. After being a group leader at ETH Zürich and UAB, he joined TU Wien in 2022. He has authored over 70 scientific papers, receiving the Emerging Investigator Award from the Catalan Chemical Society (2021).

The research activities of the Comas-Vives group aim to provide an atomistic understanding of heterogeneous catalysts by using and developing theoretical approaches, with expertise in first-principles calculations, microkinetic modelling simulations, enhanced sampling techniques, and Machine Learning (ML) approaches.

They apply these methods to systems relevant to the energy field, i.e., CO2/CO conversion processes, and the upgrade of hydrocarbons, and collaborate with world-leading experimental groups to benchmark our methods and prove our theoretical predictions.

Read Aleix’s Emerging Investigator article ‘Kinetic Monte Carlo simulations of the dry reforming of methane catalyzed by the Ru (0001) surface based on density functional theory calculations‘, DOI: 10.1039/D1CY02366G

1. How do you feel about Catalysis Science & Technology as a place to publish research on this topic?

 Catalysis Science & Technology is read by people from several backgrounds who share a genuine interest in the field. It is a great medium to publish fundamental work in computational heterogeneous catalysis, like the one showcased in this special collection.

2. What aspect of your work are you most excited about at the moment, and what do you find most challenging about your research?

I am most excited about the recent advances in artificial intelligence and how we can combine them with ab initio methods to understand catalysts via a theoretical approach. I hope this can lead us to propose new materials to foster the transition from fossil-based fuels to renewable energy sources. Many challenges lie ahead, though, as we are still far from the theory-guided design of optimized catalytic materials.

3. In your opinion, what are the most important questions to be asked/answered in this field of research?

We need to improve the state-of-the-art modeling methods, as they are not accurate enough and are limited to simple catalytic models, hampering the predictive power of simulations. Besides, I think there is still plenty of work to do to understand the dynamics of heterogeneous catalysts, which will be increasingly possible with further methodological developments.

4.Can you share one piece of career-related advice or wisdom with other early career scientists?

 Be resilient; opportunities will arise if you do not give up and follow your intuition.

Find out more about the Comas-Vives group on their webpage

Connect with Aleix on Linkedin

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In Celebration of the 22nd Brazilian Congress on Catalysis

The RSC is delighted to sponsor the 22nd Brazilian Congress on Catalysis, taking place on 25 -29 of September in Bento Gonçalves, Brazil!

 

In celebration of the return of this event in person, we are delighted to announce that a number of Catalysis Science & Technology themed issues will be free to read for all from September 25 – October 15!

Looking for even more catalysis content from the RSC?

To keep up to date with the latest catalysis research and other journal news, sign up to our e-alerts.

Meet the CS&T Editorial Board

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Catalysis Science & Technology Emerging Investigator- Max García-Melchor

Max García-Melchor received his PhD degree in Chemistry in 2012 from the Universitat Autònoma de Barcelona under the supervision of Prof. Gregori Ujaque and Prof. Agustí Lledós. He then worked as a postdoctoral researcher at the Institute of Chemical Research of Catalonia and Stanford University in the groups of Prof. Núria López and Prof. Jens Nørskov, respectively. In 2016, he took up an Assistant Professorship in the School of Chemistry of Trinity College Dublin, where he is currently an Associate Professor in Chemical Energy Systems and Group Leader of the Computational Catalysis and Energy Materials (CCEM) group. Max has received several awards, including the Emergent Scientific Talent Award (2022) from The Catalan Society of Chemistry, the Young Researcher Award – Modality “Group Leader” – (2022) from The Spanish Royal Society of Chemistry, the Roger Parsons Medal from the Royal Society of Chemistry (2021), and the Young Investigator Award (2020) from the Organometallic Chemistry Division of the Spanish Royal Society of Chemistry.

His main research interests revolve around the use of advanced computational methods, including machine learning, to accelerate the discovery of catalysts to sustainably produce fuels and chemicals.

Read Max’s Emerging Investigator article ‘FEFOS: a method to derive oxide formation energies from oxidation states‘, DOI: 10.1039/D3CY00107E

1. How do you feel about Catalysis Science & Technology as a place to publish research on this topic?

I find Catalysis Science & Technology to be an excellent journal to disseminate impactful research in the field of catalysis, from fundamental to more applied and technologically relevant studies. This journal has also received increasing attention within the catalysis community, and hence, it has become one of our preferred venues to communicate our research more broadly.

2. What aspect of your work are you most excited about at the moment and what do you find most challenging about your research?

I am extremely excited about this new method (FEFOS) that we have developed to predict formation energies of binary oxides in an interpretable and computationally efficient way. Furthermore, it provides insights into the optimal relative concentration of the different metals in the mixed oxide, which I think may help reduce the cost of state-of-the-art catalysts based on precious metals, as well as to identify new formulations to develop more efficient and cost-effective catalysts.

The next step is to predict formation energies of more complex multimetallic systems, which will allow us to explore a much bigger chemical space and discover new catalytic materials and chemical reactivities.

3. In your opinion, what are the most important questions to be asked/answered in this field of research?

The accurate modelling of oxide materials, particularly those that are magnetic. Addressing this issue under experimental conditions, including the effect of the solvent and/or other species present in the reaction mixture, is particularly challenging. Addressing this issue is of vital importance to rationally design catalytic systems with improved activity, selectivity, and stability. Although there is much work to be done, the field is evolving very rapidly, so I am confident that theoretical predictions will become much more accurate and predictive in the near future.

4. Can you share one piece of career-related advice or wisdom with other early career scientists?

Choose a research field that you are passionate about, try to tackle important questions, and always be open to new ideas and to learn from others working in different fields.

Find out more about Max’s group on their website and Twitter page

Follow and connect with Max on LinkedIn and Twitter

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Catalysis Science & Technology Emerging Investigator- Bin Wang

Dr. Bin Wang is a Professor, Conoco-DuPont Professor, in the School of Sustainable Chemical, Biological and Materials Engineering at the University of Oklahoma (OU), Norman, and his research is focused on computational chemistry and molecular engineering with an emphasis on advanced energy materials and catalysis.

He obtained a Ph.D. degree in chemistry from Ecole Normale Supérieure de Lyon (ENSL, France) in 2011. Before joining OU in 2014, he was a postdoctoral researcher in the Department of Physics and Astronomy at Vanderbilt University. He received an Early Career award from the US Department of Energy, an ACS COMP OpenEye Outstanding Junior Faculty Award, OU Regents’ Award for Superior Research and Creative Activity, and was recognized as an ACS Industrial & Engineering Chemistry Research (I&EC Research) Influential Researcher. He is currently the secretary of the ACS Division of Catalysis Science and Technology.

Find out more about Bin’s research on his website

Follow and connect with Bin on Twitter and LinkedIn

Read Bin’s Emerging Investigator article ‘Mechanistic insights into the conversion of polyalcohols over Brønsted acid sites‘, DOI: 10.1039/D3CY00524K

1. How do you feel about Catalysis Science & Technology as a place to publish research on this topic?

In this work, funded by the US National Science Foundation, a graduate student Quy Nguyen performed DFT calculations to investigate the dehydration reaction of a diol molecule and revealed the mechanism of competing reaction pathways, which also provides insights for converting polar polymers, such as ethylene vinyl alcohol, or EVOH, a copolymer carries similar chemical functionality and widely used in multilayer packaging. The calculated reaction profiles agree well with experimentally measured selectivity by my colleagues in the same department. The plastic conversion and recycling has been an emerging topic in the society and a popular one in this journal. Catalysis Science and Technology is a great place to publish this work, and we are very happy to contribute to this research area and to this journal.

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Catalysis Science & Technology Emerging Investigator- Stephanie Kwon

Stephanie Kwon is an Assistant Professor in the Chemical and Biological Engineering department at Colorado School of Mines. Her research interest centres on heterogeneous catalysis and sustainability. She brings together cutting-edge research tools, including in-situ spectroscopy, microkinetic modeling, and density functional theory calculations, to understand surface reactions at a molecular-level. In doing so, she aims to tackle our current energy and environmental problems by providing novel catalytic systems with improved energy and atomic efficiency.

Her current research projects include CO2 conversion, low temperature H2O electrolysis for H2 production, biomass conversion (via aldol condensation catalysis), benzene alkylation, and alkene oxidation catalysis. Before joining CSM, she worked as a postdoctoral fellow at the University of California, Berkeley.

Find out more about Stephanie’s group on their webpage

Read Stephanie’s Emerging Investigator article ‘Theoretical assessments of Pd–PdO phase transformation and its impacts on H2O2 synthesis and decomposition pathways‘, DOI: 10.1039/D3CY00404J

1. How do you feel about Catalysis Science & Technology as a place to publish research on this topic?

We truly enjoyed the process. The editors were able to find us reviewers who provided us with useful comments. The turnover was quick and efficient, which we greatly appreciated.

 2. What aspect of your work are you most excited about at the moment and what do you find most challenging about your research?

I feel that now is a very interesting time to do research in heterogeneous catalysis.  We see lots of changes in the field with new emerging concepts and technologies, including the source of energies that we use to activate bonds in chemical conversions. Sustainability has become one of the major tasks within society, and we are part of those efforts. My research group is excited to contribute to those efforts and make changes in the way we do chemical transformations.

3. Can you share one piece of career-related advice or wisdom with other early career scientists?

I learned that academic careers are much more than research; it is more about teaching, mentoring, and writing. Knowing your own personality and priorities in your life can help you to decide your career paths. That being said, I encourage my students to have broader experiences in teaching, mentoring, writing, and presenting early on in their career. These “soft” skills, often neglected in grad schools, are sometime more important in becoming successful, especially in academia (but probably in other jobs too). 

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Catalysis Science & Technology Emerging Investigator- Matteo Cargnello

Matteo Cargnello received his Ph.D. in Nanotechnology in 2012 at the University of Trieste, Italy, under the supervision of Prof. Paolo Fornasiero. He was then a post-doctoral scholar in the Chemistry Department at the University of Pennsylvania with Prof. Christopher B. Murray before joining the Faculty at Stanford University in January 2015. He is currently Associate Professor of Chemical Engineering and, by courtesy, of Materials Science and Engineering and Vance D. and Arlene C. Coffman Faculty Scholar. Dr. Cargnello is the recipient of several awards including the Sloan Fellowship in 2018, the Mitsui Chemicals Catalysis Science Award for Creative Work in 2020, and the Early Career Award in Catalysis from the ACS Catalysis Division in 2022.

The general goals of the research in the Cargnello Group pertain to solving energy and environmental challenges. The group focuses on capture and conversion of carbon dioxide, emission control and reduction of methane and hydrocarbon emissions in the atmosphere, sustainable chemical practices through electro- and photocatalysis, sustainable production of hydrogen, and chemical recycling of plastics.

Find out more about the Cargnello Group on their webpage

Read Matteo’s Emerging Investigator article ‘Understanding the geometric and basicity effects of organic polymer modifiers on Ru/TiO2 catalysts for CO2 hydrogenation to hydrocarbons‘, DOI: 10.1039/D2CY01596J

1.  How do you feel about Catalysis Science & Technology as a place to publish research on this topic?

Catalysis Science & Technology is a journal with the most exciting, deep fundamental and applied work in catalysis where it is possible to deeply learn about a catalytic process or phenomenon. I enjoyed publishing here our detailed work on fundamental structure-property relationships in hybrid catalysts, and I will continue to consider this journal as the prominent venue for careful and impactful catalysis work.

2. What aspect of your work are you most excited about at the moment and what do you find most challenging about your research?

I am excited about the many possibilities that these hybrid systems can offer in directing selectivity in catalytic processes. We only just started learning about their properties for CO2 hydrogenation, and there are many other reactions and materials systems that we want to investigate. The space is large, so are the possibilities.

3. In your opinion, what are the most important questions to be asked/answered in this field of research?

How to control selectivity in catalytic transformations by tuning and controlling secondary interactions beyond adsorption binding strength on a specific active site. In other words, active site control beyond binding site.

4. Can you share one piece of career-related advice or wisdom with other early career scientists?

Ask yourself the right questions, and spend most of your time refining the question rather than looking for the answer.

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Emerging Investigator Series – Siwei Li

Siwei Li obtained his PhD in physical chemistry under the guidance of Prof. Ma Ding from Peking University in China in 2019. He used to work in Harbin Institute Technology as an assistant professor and then became a professor in Xi’an Jiaotong University since Jan. 2022. He has studied and developed heterogeneous catalysts related to energy and environment, such as CO2 hydrogenation and electrocatalytic/photocatalytic water splitting. He is interested in tuning the coordination environment of atomically dispersed catalysts and clusters.

Read Siwei’s Emerging Investigator Series article, “Chitosan-derived carbon supported CoO combined with CdS facilitates visible light catalytic hydrogen evolution“, DOI 10.1039/D2CY01962K.

 

How do you feel about Catalysis Science & Technology as a place to publish research on this topic?

As influenced by Prof. Ma Ding, my advisor, I have liked CST since I was a PhD student. I think CST is a high-impact journal in the field of catalysis.

 

 

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Catalysis Science & Technology Emerging Investigator- Ana C. Alba-Rubio

Dr. Ana C. Alba-Rubio is an Associate Professor in the Department of Chemical and Biomolecular Engineering at Clemson University. Her research focuses on the rational design and synthesis of heterogeneous catalysts for sustainable processes, such as CO2 and biomass conversion.

Dr. Alba-Rubio has been recognized as one of the 2022 Catalysis Science & Technology Emerging Investigators, 2022 Energy & Fuels Rising Stars, 2021 Nanoscale Emerging Investigators, and 2020 Industrial & Engineering Chemistry Research Class of Influential Researchers. She has also been named 2023 Early Career Fellow by the Industrial & Engineering Chemistry division of the American Chemical Society (ACS).

Find out more about Ana’s work on her webpage

Follow Ana on Twitter and LinkedIn

Read Ana’s Emerging Investigator Series article, ‘Soluble and reusable polymer-based catalysts with Brønsted and Lewis acidity for the one-pot synthesis of hydroxymethylfurfural from glucose‘, DOI: 10.1039/D2CY01619B

1. How do you feel about Catalysis Science & Technology as a place to publish research on this topic?

Catalysis Science & Technology is a well-respected journal in our community; therefore, I am proud to see our work published there.

2. What aspect of your work are you most excited about at the moment and what do you find most challenging about your research?

It is exciting to be a chemical engineer during the climate crisis because we are tackling important issues. However, dealing with complex problems requires deep thought and time, and current funding models seem to benefit those who explore new trends every few years.  

3. Can you share one piece of career-related advice or wisdom with other early career scientists?

Always trust your gut.

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Emerging Investigator Series – Peter Deuss

Peter Deuss completed his studies at the University of Amsterdam, NL and thereafter joined the group of Paul Kamer at the University of St. Andrews, Scotland, UK as a PhD student working on bioinspired catalysis. He obtained his degree in 2011, moving on to work on bioconjugation technology development at the MRC UK, Laboratory of Molecular Biology Cambridge in the group of Mike Gait. In 2013, he moved to the University of Groningen where, after post-doctoral work in the groups of Katalin Barta and Erik Heeres working on the catalytic conversion of renewable resources to chemicals, he started in 2016 as a tenure track assistant professor at the chemical engineering department of the Engineering and Technology Institute Groningen (ENTEG). He recently got promoted to Associate Professor Catalytic Processing of Sustainable Resources.

Read his open access Emerging Investigator article “Benign catalytic oxidation of potato starch using a homogeneous binuclear manganese catalyst and hydrogen peroxide“, DOI: 10.1039/D2CY01629J, and read more about his work in the interview below.

 

How do you feel about Catalysis Science & Technology as a place to publish research on this topic?

I consider Catalysis Science & Technology an excellent place for publishing catalysis research. It is a well-respected journal that includes a great mix of fundamental as well as applied catalysis research.

 

What aspect of your work are you most excited about at the moment and what do you find most challenging about your research?

My biggest excitement comes from seeing young researchers grow into a topic and see them often surpass me on knowledge on specific aspects. Being part of this growth as a person and as a researcher brings a lot of satisfaction.

 

In your opinion, what are the most important questions to be asked/answered in this field of research?

In relation to the catalysis for conversion of renewable resources, one of the key aspects is the integration of novel catalytic methodology into well established processes and how these should evolve to allow for fundamentally more sustainable and green chemistry to be implemented.

 

Can you share one piece of career-related advice or wisdom with other early career scientists?

Ensure you keep an interest in science beyond your field as it is at the interfaces that the most exciting and impactful developments take place.

 

Find out more about his research at the University of Groningen on twitter (@univgroningen) or Linked in.

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Emerging Investigator Series – Titel Jurca

Titel Jurca obtained his B.Sc. at the University of Ottawa where he was first introduced to catalysis research in Deryn Fogg’s group, and at the University of Windsor working for Doug Stephan on FLPs. He returned to the University of Ottawa for his Ph.D. with Darrin Richeson on group 13 coordination chemistry. In 2012 he joined Ian Manners at the University of Bristol as a Marie Curie postdoctoral fellow to work on main-group polymers. In 2015 he returned to North America to work in Tobin Marks’ group at Northwestern University on projects ranging from inorganic coordination compounds, to atomic layer deposition and heterogeneous catalysis. In 2017 he began his independent career at the University of Central Florida. His group works at the intersection of small molecules and materials chemistry to create new catalyst systems

Read his Emerging Investigator article “Robust palladium catalysts on nickel foam for highly efficient hydrogenations” and read more about his work in the interview below:

 

How do you feel about Catalysis Science & Technology as a place to publish research on this topic?

Catalysis Science & Technology is the perfect venue for this type of work – spanning materials science to catalytic application. The journal has an excellent reputation in the catalysis community, a great diversity of published research spanning all areas relevant to catalysis, and a global reach.

 

What aspect of your work are you most excited about at the moment and what do you find most challenging about your research?

Our goal is to discover and develop increasingly complex hierarchical catalyst systems based on monolith cores. By developing hierarchical systems we incorporate multiple components and begin to delineate their influence/contribution to the whole system and how that correlates to catalyst performance in terms of reusability, reactivity, and selectivity. This is very exciting because we have a great deal of components we can combine to create these new systems, with the possibility of discovering many new and exciting catalysts. The most challenging aspect is also figuring out exactly how all of these components interact. The other difficulty is characterization of monolith systems and delineation of reaction mechanisms.

 

In your opinion, what are the most important questions to be asked/answered in this field of research?

Just in the past few years we have made great strides in better understanding catalyst-support relationships. As we work with increasingly more complex catalyst systems, we now need to understand how all of the components are influencing each other. Along those lines, we still need to better understand preparative route to catalyst property relationships, even starting out from molecular precursors – for example we use atomic layer deposition as part of catalyst design and we need to understand what the impact of molecular precursor choice is on the resulting catalyst performance. Finally, we should strive to enhance reproducibility, which has always been a difficult topic in heterogeneous catalysis.

 

Can you share one piece of career-related advice or wisdom with other early career scientists?

Your greatest legacy is the success of the people you mentor. Do your best to prioritize those that have taken a chance on joining your group.

Keep up to date with Titel and his research on his lab website.

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