Chemistry 3 (2016 9) 281-295 ~ ~ ~ УДК 544.723.2:546.21 Density Functional Calculation of Dioxygen Adsorption at Complexes of Ceria Nanoparticle with Atoms, Trimers and Tetramers of Silver Vladimir A. Nasluzova a , Konstantin M. Neymanb, c Svetlana S. <...> O2 the lowest-energy atomic complex with О2 on complexes of a model (NP) with an atom and small clusters of silver have been addressed. <...> According to results of density functional calculations formation energies of such systems (with respect to the non-interacting NP, Agn adsorption energy (Ead {111} nanofacet (AgOO{Ce}-complex) is as high as ~1.3 eV. <...> Agn structures are formed in MA and DA lowest-energy complexes of Ag3 Ag4 superoxo groups О2 on {100} nanofacets. <...> Ead (О2 (O2 in a bridging position between Ce ion and Ag bound on the OO{Ce}- and OAgn ) of the lowest-energy МА and DA complexes of O2 the range of 0.5–1.1 and 1.4–2.0 eV, respectively. <...> Activation energies for O2 )) in O{Ce}- bridging on {100} and {111} as well as OO{Ce}-structures match those for stable with Ag clusters are in OO{Ce}dissociation in Agn complexes (n=3, 4) calculated to be 1.5–2.1 eV indicate low rates of these oxidation rearrangements. <...> All rights reserved * Corresponding author E-mail address: sekr@icct.ru # 281 # Vladimir A. Nasluzov, Konstantin M. Neyman… <...> Density Functional Calculation of Dioxygen Adsorption at Complexes… <...> Расчеты адсорбции кислорода на комплексах наночастицы оксида церия с атомами, тримерами и тетрамерами серебра методом функционала плотности В.A. <...> Льюиса Компаниса 23, 08010 Барселона, Испания с/Марти и Франкес 1, 08028 Барселона, Испания в В статье <...>