Reliable, based on density functional theory (DFT) studies of nanostructured ceria and its catalytically relevant nanocomposites are hardly possible without judiciously designed dedicated models. My research group contributed over the last decade to the development of nanostructured models and validated them by predicting and/or explaining results of several experimental observations.This presentation highlights recent progress achieved in the decsription of ceria nanostructures and metal/ceria nanocomposites using DFT calculations. Still existing challenges and bottlenecks in such modelling are also addressed. Among the questions to be discussed are: (i) oxygen spillover to Pt species in nanoparticulate Pt/CeO2 aggregates; (ii) quantification of the charge transfer through Pt-CeO2 interfaces; (iii) interplay between supported single Pt atoms and metal particles in ceria-based nanomaterials for fuel cell catalysis. Particular attention will be paid to estimating nanostructuring effects. Most of the computational studies have been performed jointly with experiments and designed to examine theoretical predictions, often in an iterative fashion. Accounting for ceria nanostructuring in catalysts is essential for performing trustworthy computational simulations. Such a realistic description is possible thanks to a variety of the recently developed dedicated models representative of ceria at the nanoscale. Nevertheless, both the models chosen and the electronic structure calculations performed are not yet sufficiently accurate for achieving quantitative accuracy in most cases. Even for providing a qualitatively correct description of the complex ceria-based nanocomposites a careful adjustment of the existing structural models to the experimental situations under study often becomes mandatory.

Computational modelling of ceria-based nanocomposite materials for catalysis

2019 Fall National Meeting

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.