Silver atom, trimer and tetramer species supported on a ceria nanoparticle: A density functional study

Abstract Silver single atoms and small clusters supported on a model Ce 21 O 42 nanoparticle have been studied computationally at a DFT+U level. It was found that silver atoms, trimers and tetramers are oxidized upon interaction with the {100} and {111} nanofacets of the ceria particle. The most stable surface complexes are formed via interaction of the silver species with two-coordinated O 2c atoms of the {100} nanofacet. The binding energies of the silver atom, trimer, and tetramer are calculated to be ∼2.2, ∼2.9 and 3.1 eV, respectively. Binding of these silver species located on the {111} facet is less severe, by 1.0 eV for the single atom and by 0.4–1.1 eV for Ag 3 and Ag 4 clusters. Stability of the lowest-energy supported silver species on the two types of ceria nanofacets decreases in the order of Ag/Ce 21 O 42 {100} > Ag 4 /Ce 21 O 42 {100} > Ag 3 /Ce 21 O 42 {100} > Ag 3 /Ce 21 O 42 {111} > Ag 4 /Ce 21 O 42 {111} > Ag/Ce 21 O 42 {111}, pointing out on the supremacy of the denucleation trend.