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EPR and DFT Study of the Oxygen Radicals Formation on Oxide Surfaces due to Homolytic Splitting of Water Conference attendances

Language Английский
Participant type Стендовый
Conference EuropaCat-XII: 12th European Congress on Catalysis “Catalysis: Balancing the use of fossil and renewable resources”
30 Aug - 4 Sep 2015 , Казань
Authors Malykhin Sergei Evgenievich 1,2 , Bedilo Alexander Fedorovich 1,3 , Volodin Alexander Mikhailovich 1 , Avdeev Vasilii Ivanovich 1
Affiliations
1 Boreskov Institute of Catalysis SB RAS
2 Novosibirsk National Research University
3 Novosibirsk Institute of Technology — branch of The Kosygin State University of Russia

Abstract: MgO illumination by UV light in the presence of N2O was shown to result in the formation of spectroscopically indistinguishable O- radicals both on electron and hole sites. Chemical properties of the O- radicals formed on the electron and hole sites in reactions with O2, CO and ethylene were found to be the same as well. This is possible only if these species are formed by the transfer of uncharged radical species formed from homolytic splitting of water. Our DFT simulations show that the oxygen radicals O– obtained after UV-illumination and O– produced due to N2O decomposition on electron-rich site are identical in the model where surface electron and hole sites are formed due to the homolytic splitting of water. According to quantum-chemical simulations, the homolytic water dissociation on the oxide surface has the energetic barrier 2.75-3.39 eV, depending on the nature of radical stabilization sites.
Cite: Malykhin S.E. , Bedilo A.F. , Volodin A.M. , Avdeev V.I.
EPR and DFT Study of the Oxygen Radicals Formation on Oxide Surfaces due to Homolytic Splitting of Water
EuropaCat-XII: 12th European Congress on Catalysis “Catalysis: Balancing the use of fossil and renewable resources” 30 Aug - 4 Sep 2015