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Kinetic Monte Carlo simulations unveil synergic effects at work on bifunctional catalysts

H. Prats, S. Posada-Pérez, J. A. Rodríguez, R. Sayós, F. Illas.
ACS Catal., (2019) 9117-9126.

The interaction between metal particles and the support in heterogeneous catalysis has been the subject of a large number of studies. While strong metal–support interactions can lead to deleterious catalyst deactivation and the underlying mechanism is well understood, in other cases the effect may beneficially enhance the catalytic activity and/or selectivity with no clear picture of the chemistry involved. The kMC simulations provide strong evidence for a cooperative effect between the different regions of the catalyst Au/MoC. Thus, the clean MoC regions are responsible for adsorbing and dissociating water molecules, and the vicinity of the Au adclusters contributes to COOH formation.