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], introducing new mechanistic concepts for Fischer-Tropsch synthesis (FTS), which transforms synthesis gas, a mixture of CO and H₂, to long-chain hydrocarbons and water[2], and efforts in accelerated discovery of stable and active materials for oxygen electrocatalysis (oxygen evolution reaction-OER and oxygen reduction reaction-ORR) [3].

References:

[1] Y.P.G. Chua, G.T.K.K. Gunasooriya, M. Saeys, E.G. Seebauer, J. Catal. 311 (2014) 306−313; G.T.K.K. Gunasooriya, E.G. Seebauer, M. Saeys, ACS Catal. 7 (2017) 1966−1970; G.T.K.K. Gunasooriya, M. Saeys, Nanotechnology in Catalysis, Wiley−VCH Verlag GmbH & Co. KGaA: (2017) pp 209−224

[2] G.T.K.K. Gunasooriya, A.P. van Bavel, H.P.C.E. Kuipers, M. Saeys, Surf. Sci 642, (2015), L6−L10; G.T.K.K. Gunasooriya, A.P. van Bavel, H.P.C.E. Kuipers, M. Saeys, ACS Catal. 6 (2016) 3660−3664

[3] Z.W. Seh, J. Kibsgaard, C.F. Dickens, I. Chorkendorff, J.K. Nørskov, T.F. Jaramillo, Science 355 (2017) eaad4998