We overview our recent density-functional studies of catalytic materials with transition metals atomically dispersed on the surface of nanostructured CeO2.1-5 Most of these studies have been inspired by our experimentally working collaborators and performed jointly with the corresponding experimental teams. Among the topics to be highlighted in the presentation are: (i) Identification of a specific structural element on the surface of ceria, an O4 site, which binds Pt2+ cationic species so strongly that they withstand sintering. Very high Pt efficiency of Pt-CeO2 nanocomposites as proton exchange membrane (PEM) fuel cell catalysts.1,2 (ii) Reactivity of atomically dispersed Pt2+ species in PEM fuel cell catalysts towards H2.3,4 (iii) Stability of atomically dispesed on nanostructured ceria different transition metals as prospective single-metal catalysts.5

Density-functional modeling of materials for single-atom catalysis based on nanostructured ceria

254th National Meeting (2017)

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