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Федеральный исследовательский центр 
«Красноярский научный центр
Сибирского отделения Российской академии наук»

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

2019 год

Авторы
Ivanova-Shor, E. A.
Russian Acad Sci, Inst Chem & Chem Technol, Siberian Branch, Krasnoyarsk 660049, Russia.
Shor, A. M.
Russian Acad Sci, Inst Chem & Chem Technol, Siberian Branch, Krasnoyarsk 660049, Russia.
Nasluzov, V. A.
Russian Acad Sci, Inst Chem & Chem Technol, Siberian Branch, Krasnoyarsk 660049, Russia.
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. © 2018 Elsevier B.V.


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