(509cq) Rational Catalyst Design through Computational Catalysis

Catalysts are the workhorses of chemical transformations. Catalyst design and kinetic modelling often start from molecular-scale hypotheses about the reaction mechanism, the structure of the active sites and the nature of the rate, and selectivity determining steps. Computational catalysis has become a crucial tool to analyze molecular−scale concepts and elucidate their electronic origin. In this poster, I will illustrate the success of this approach by showing how the activity of supported sub-1-nm Pt clusters can be controllably manipulated by tuning the carrier concentration of the TiO₂ support, known as the Schwab effect[1-3], introducing new mechanistic concepts for Fischer−Tropsch synthesis (FTS)[4,5], which transforms synthesis gas, a mixture of CO and H₂, to long-chain hydrocarbons and water, and efforts in accelerated discovery of stable and active materials for oxygen electrocatalysis (oxygen evolution reaction-OER and oxygen reduction reaction-ORR).[6]

[1] Y.P.G. Chua, G.T.K.K. Gunasooriya, M. Saeys, E.G. Seebauer, J. Catal. 311, 2014, 306−313

[2] G.T.K.K. Gunasooriya, E.G. Seebauer, M. Saeys, ACS Catal. 7, 2017, 1966−1970

[3] G.T.K.K. Gunasooriya, M. Saeys, Nanotechnology in Catalysis, Wiley−VCH Verlag GmbH & Co. KGaA: 2017, pp 209−224

[4] G.T.K.K. Gunasooriya, A.P. van Bavel, H.P.C.E. Kuipers, M. Saeys, Surf. Sci 642, 2015, L6−L10

[5] G.T.K.K. Gunasooriya, A.P. van Bavel, H.P.C.E. Kuipers, M. Saeys, ACS Catal. 6, 2016, 3660−3664

[6] G.T.K.K. Gunasooriya, J.K. Nørskov, ACS Energy Lett. 5, 2020, 3778–3787