Výsledky vyhledávání - "Shubin, Aleksandr"

Report

Confinement of electron holes via the peroxo group formation in the negative charge-transfer materials on the example of SrFeO3: plane-wave density functional theory predictions

Autor: Afimchenko, Nikita A., Shubin, Aleksandr A., Zilberberg, Igor L., Nemudry, Alexander P.

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

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Akademický článek

Structure and reactivity of surface vanadia sites in bi-layered supported VOx/AlOx/SiO2 catalysts via solid-state NMR, first-principles calculations, and catalytic studies

Autor: Lapina, Olga B., Khabibulin, Dzhalil F., Shubin, Aleksandr A., Papulovskiy, Evgeniy, Terskikh, Victor V., Wachs, Israel E.

Publikováno v: In Catalysis Today 1 November 2024 441

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Akademický článek

Carbon dioxide interaction with a series of ionic liquids consisting of fluorophenyltrifluoroborate anions studied by in situ ATR-FTIR spectroscopy

Autor: Shalygin, Anton S., Shubin, Aleksandr A., Prikhod’ko, Sergei A., Yu. Adonin, Nikolai

Publikováno v: In Journal of Molecular Liquids 1 August 2024 407

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Report

Water oxidation versus hydroxylation by the terminal oxo center of the Fe(III)-hydroxide: DFT predictions

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

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