Zobrazeno 1 - 10
of 69
pro vyhledávání: '"Zilberberg, Igor"'
The present work puts forward a concept that the thermostable O1s XPS peaks with energy of about 531 eV in negative charge-transfer SrFeO_{3-\delta} perovskite are determined by the peroxo-like oxygen species. The peroxo group forms via coupling two
Externí odkaz:
http://arxiv.org/abs/2312.08665
Autor:
Shubin, Aleksandr A., Kovalskii, Viktor Yu., Ruzankin, Sergey Ph., Zilberberg, Igor L., Parmon, Valentin N.
The O-O coupling process is considered on terminal monocoordinated oxo centers in the gamma FeOOH hydroxide modeled by iron tetramer cubane cluster with the Fe4O4 core. The density functional theory predicts that reactive HO-Fe(IV)-O$\bullet$ group f
Externí odkaz:
http://arxiv.org/abs/1810.06343
Autor:
Zilberberg, Igor L.
This account presents author's opinion on the mechanism of the H-abstraction from methane by the [FeO](2+) group. In the course of reaction with hydrogen, the Fe-O bond in the ferryl configuration becomes elongated causing transfer of the spin-up ele
Externí odkaz:
http://arxiv.org/abs/1805.01778
Autor:
Kovalskii, Viktor, Zilberberg, Igor
Supported vanadia catalysts are modeled within the cluster DFT approach to get an insight into the mechanism in which the support affects the activity of vanadia in the oxidation processes. The energy of the V=O group dissociation chosen as a descrip
Externí odkaz:
http://arxiv.org/abs/1802.04496
Publikováno v:
In Molecular Catalysis August 2022 528
Publikováno v:
In Materials Today: Proceedings 2020 25 Part 3:435-438
Autor:
Sadykov, Vladislav, Pikalova, Elena, Eremeev, Nikita, Shubin, Aleksandr, Zilberberg, Igor, Prosvirin, Igor, Sadovskaya, Ekaterina, Bukhtiyarov, Andrey
Publikováno v:
In Solid State Ionics January 2020 344
Autor:
Trushin, Egor V., Zilberberg, Igor L.
Anion-radical form of the oxygen centers O(-) is predicted at the DFT level for small silver oxide particles having the AgO stoichiometry. Model clusters (AgO)n appear to be ferromagnetic with appreciable spin density at the oxygen centers. In contra
Externí odkaz:
http://arxiv.org/abs/1212.0712
Autor:
Zilberberg, Igor, Ruzankin, Sergey Ph.
Eigenvalue-type equations for Lowdin-Amos-Hall spin-paired (corresponding) orbitals are developed to provide an alternative to the standard spin-polarized Hartree-Fock or Kohn-Sham equations. Obtained equations are non-canonical unrestricted Hartree-
Externí odkaz:
http://arxiv.org/abs/0804.0967
Akademický článek
Tento výsledek nelze pro nepřihlášené uživatele zobrazit.
K zobrazení výsledku je třeba se přihlásit.
K zobrazení výsledku je třeba se přihlásit.