Multiscale Ab Initio Modeling of Catalysts

In this talk, multiscale simulation will briefly be introduced as an enabling technology that bridges the gap between scales. Understanding the emergent properties of heteroepitaxial catalysts and the in silico prediction of suitable bimetallic catalysts will be elucidated as an application domain. We will demonstrate this methodology for the specific example of ammonia decomposition on single metals and bimetallics. It will be shown that incomplete monolayer bimetallics form an important class of catalytic materials.