Catalysis Science & Technology Blog

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

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

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.

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.