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- W2899701486 abstract "Abstract Silver single atoms and small clusters supported on a model Ce21O42 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 O2c 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 Ag3 and Ag4 clusters. Stability of the lowest-energy supported silver species on the two types of ceria nanofacets decreases in the order of Ag/Ce21O42{100} > Ag4/Ce21O42{100} > Ag3/Ce21O42{100} > Ag3/Ce21O42{111} > Ag4/Ce21O42{111} > Ag/Ce21O42{111}, pointing out on the supremacy of the denucleation trend." @default.
- W2899701486 created "2018-11-16" @default.
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- W2899701486 date "2019-03-01" @default.
- W2899701486 modified "2023-09-26" @default.
- W2899701486 title "Silver atom, trimer and tetramer species supported on a ceria nanoparticle: A density functional study" @default.
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- W2899701486 doi "https://doi.org/10.1016/j.susc.2018.11.002" @default.
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