(18d) First-Principles Investigation of Alkali Promotion Mechanism in Oxidation Reactions Over Ag(111) Surfaces | AIChE

(18d) First-Principles Investigation of Alkali Promotion Mechanism in Oxidation Reactions Over Ag(111) Surfaces

Authors 

Linic, S. - Presenter, University of Michigan-Ann Arbor


Understanding of adsorbate-adsorbate interactions on surfaces is critical for unearthing the underlying mechanisms of promotion and poisoning in heterogeneous catalysis. Based on the formalism of density functional theory (DFT), we have developed a physically transparent model, which allows us to distinguish between different mechanisms of adsorbate-adsorbate interactions on surfaces.

The model was used to develop insight into the alkali promotion in catalytic oxidation reactions. Grand canonical ensemble Monte Carlo simulation, which employs systematic coarse-graining of DFT calculations for cluster-expansion, has been used to extend our DFT calculations to relevant catalytic conditions. We find that depending on the external conditions the mechanisms that govern the interaction of Cs with critical adsorbates change significantly.