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Our group has many years experience in the theory and simulation of chemical processes at surfaces, particularly those of relevance to heterogeneous catalysis. Currently, we are interested in highly dilute, so-called single atom alloys (SAAs). SAAs are a new promising class of catalysts, which deviate from classical transition metal catalysts in that the commonly used linear scaling relations are broken for many adsorption energies and transition states. Hence they enable the possibility for higher activity and/or selectivity in useful chemical reactions, such as C-H activations. 

Related Publications 

First-principles design of a single-atom–alloy propane dehydrogenation catalyst
RT Hannagan, G Giannakakis, R Réocreux, J Schumann, J Finzel, Y Wang, A Michaelides, P Deshlahra, P Christopher, M Flytzani-Stephanopoulos, M Stamatakis, ECH Sykes – Science (2021) 372, 1444
Elucidating the Stability and Reactivity of Surface Intermediates on Single-Atom Alloy Catalysts
MT Darby, R Réocreux, ECH Sykes, A Michaelides, M Stamatakis – ACS Catalysis (2018) 8, 5038
Pt/Cu single-atom alloys as coke-resistant catalysts for efficient C–H activation
MD Marcinkowski, MT Darby, J Liu, JM Wimble, FR Lucci, S Lee, A Michaelides, M Flytzani-Stephanopoulos, M Stamatakis, ECH Sykes – Nat Chem (2018) 10, 325