Active metal components are commonly present in technical catalysts as nanoparticles of many thousands of atoms. Due to their sizes, these species remain inaccessible for calculations based on density functional theory (DFT). However, they can be quite realistically represented by computationally tractable smaller model metal nanoparticles, whose surface sites marginally change the reactivity with increasing particle size. We developed this computational approach and applied it to describe various metal particles, including bimetallic ones, in catalytic materials. Our nanoparticle models expose a variety of active sites, whose structure and geometric flexibility notably better match those of the sites in catalysts under experimental conditions than still very common in DFT simulations slab models.<br/><br/>This talk will focus on how calculations of model metal particles supported on regular and nanostructured oxide surfaces allow us to delineate elusive interface effects on the structure and reactivity of catalysts. Such effects determined in our DFT simulations will be discussed in relation with the experimental observations of our co-authors.

Interface effects with oxide supports on the structure and reactivity of metal particles relevant for catalysis

2019 Fall National Meeting

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