Single Atom Alloy Catalysis

Michail Stamatakis: I oversee the theoretical part of the research, contributing ideas for the computational investigations of the single-atom alloys of interest, from the electronic to the catalyst scale, and advising the graduate students and post-doctoral researchers performing the calculations. I also get the opportunity to do hands-on work myself sometimes, which I thoroughly enjoy! 

Georgios Giannakakis: The first part of my role includes the synthesis of the single-atom alloy catalyst architectures in supported nanoparticles or unsupported nanoporous form. I then have to ensure that the structures are indeed the ones we aimed for, via spectroscopic (infrared, x-ray) and microscopic techniques. Last, my duty is to evaluate the performance of these catalysts in batch and flow reactors (liquid or gas phase) under industrially relevant conditions and follow the electronic and coordination environment of the active single metal atoms during reaction. This allows for the feedback loop between catalysis, theory and surface science to continue and dig deeper into the exciting realm of single-atom alloys. 

Romain Réocreux: Single-Atom Alloys do not behave like other metallic and intermetallic materials. That’s the biggest challenge. But that’s also the most fascinating property of such systems. There is so much to discover and understand. 

Julia Schumann: Different people brought experimental skills and equipment, computational knowledge & resources, creativity, big picture thinking and organizational skills. 

Michail Stamatakis: A key strength of our team has been diversity in the scientific expertise possessed by its members. The team includes chemists and physicists, who contribute unique insight on materials properties and reaction fundamentals, as well as chemical engineers who bring a more practical perspective on the study. 

Angelos Michaelides: It has taken many decades of theoretical, algorithmic and computational developments to get to a stage where the computational techniques can accurately describe systems of direct experimental relevance. It is exciting that the era of theory driven computational materials discovery has arrived. 

Ryan Hannagan: Heterogeneous catalysts are used in the production cycle of almost all commercial goods. However, the discovery of new catalysts is challenging and remains largely empirically driven by "guess and check" methodology. Our work shows that catalysts can be designed using a very fundamental theory-driven approach which can be leveraged to make interesting new materials that might not normally be considered as good candidates. 

Angelos Michaelides: The world has an enormous number of challenges related to sustainability and climate change. Should the insights and approaches developed in this work translate into commercial application there is a great chance of making a positive contribution towards future net zero carbon goals. 

Georgios Giannakakis: Other than typical chemical transformations, largely operated on heterogeneous catalysts, I see great potential on the fine chemicals and active pharmaceutical ingredients production that are traditionally facilitated by organometallic catalysts. The possibility to tailor the electronic properties of the isolated metal atoms by hosting them in different host metals provides a unique tool to that direction. 

Julia Schumann: This work can be used to make the production of plastics and fabrics greener with lower carbon footprint, by using a catalyst that works at lower temperatures with a lower amount of undesirable by-products. 

Georgios Giannakakis: Our science provides a fundamental approach to understanding how the chemistry of catalytic metals changes at the single-atom limit and provides design rules for the synthesis of novel catalysts. 

Michail Stamatakis: For me, science is a journey of exploration, and I get inspired by seeing the progress we make in mapping out novel, uncharted territories, as we've done in the past decade with single-atom alloy materials for catalysis. 

Charles Sykes: The joy of discovery. I never know exactly what we will talk about at our monthly meetings and often the results suggest new directions, or our free-flowing discussions lead to new ideas that we test and report back to each other the next month. There is never a dull moment! 

Romain Réocreux: I do get inspired by homogeneous catalysis a lot. One of the reasons I am so motivated working on this project is being able to collaborate very closely with experimentalists and get almost instant feedback on theoretical predictions. 

Angelos Michaelides: The breakthroughs obtained in this project simply would not or could not have been obtained by any one group alone. Bringing together the expertise from different groups is simply essential to understand the complex sorts of systems studied. 

Charles Sykes: Many technologies, heterogenous catalysts being a perfect example, are so complex that one needs a team with many different types of expertise to make meaningful advances. 

Julia Schumann: If a single person could do it, it would already have been done. Real progress and insight only comes through collaboration. 

Julia Schumann: Chemical sciences are the biggest driver to enable a sustainable future while maintaining our standard of living. We need innovations from chemistry to make products greener.  

Charles Sykes: Pick research problems that fascinate you the most, regardless of whether they are seen as "important" to the field. Trends change and it’s hard to make a name for yourself in crowded research areas. If you dig deep in what interests you and think outside the box in applying the new knowledge you generate, you will be very successful.