Zobrazeno 1 - 10
of 18
pro vyhledávání: '"Georgy M. Zhidomirov"'
Autor:
Alexander V. Larin, S. Todorova, I. A. Bryukhanov, A.A. Rybakov, Daniel P. Vercauteren, Georgy M. Zhidomirov
Multi-layer Pd(100)/γ-Al2O3(100) slab models were constructed over a non-defective γ-Al2O3 (100) surface in order to study the Pd oxidation steps including penetration of atomic oxygen from the surface to Pd bulk. The modeling using periodic DFT/PB
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3739b61346b52247dd77dfa95a7ce347
Publikováno v:
The Journal of Physical Chemistry C. 122:5366-5375
Possible mechanism of oxidative carbonylation of methanol via >Cu(OCH3)2Cu< binuclear cationic oxo-clusters in the CuNaX zeolite with Cu2+ cations is analyzed theoretically within the scope of periodic boundary conditions with VASP. Such scheme was f
Publikováno v:
The Journal of Physical Chemistry C. 122:1741-1745
This paper presents a density functional theory study for phosphine adsorption on a Si(001)-2 × 1 surface covered by a chlorine monolayer, including adsorption on local defects, i.e., mono- and bivacancies in the adsorbate layer (Cl, Cl2), and combi
Autor:
Mikhail V. Parfenov, Eugeny V. Starokon, Georgy M. Zhidomirov, Alexander S. Kharitonov, Sergei E. Malykhin
Publikováno v:
Molecular Catalysis. 443:43-51
Reactions of anion-radical α-oxygen (FeIII–O•−)α with propylene and 1-butene on sodium-modified FeZSM-5 zeolites were studied in the temperature range from −60 to 25 °C. Products were extracted from the zeolite surface and identified. It w
Autor:
Yuriy V. Grigoriev, Georgy M. Zhidomirov, Alexander P. Sviridov, Oleg I. Gromov, A. O. Rybaltovskii, Evgeny D. Feklichev, Elena N. Golubeva, Victor N. Bagratashvili, Anatoly A. Ischenko
Publikováno v:
Journal of Nanoparticle Research. 21
Luminescence of 1-octadecene-coated silicon nanoparticles with 8 nm crystalline core in hexane and CCl4 colloidal solutions and its reversible photobleaching were examined. In agreement with previous reports, anti-correlation of luminescence intensit
Publikováno v:
International Journal of Quantum Chemistry. 115:1709-1717
Two possible schemes of carbonate formation (with and without water participation) in cationic form zeolites are considered. Activation energy for the formation of hydrogen carbonate in NaX zeolite from water and carbon dioxide is calculated at the D
Publikováno v:
International Journal of Quantum Chemistry. 116:295-300
Organocuprates (II) and (III) are intermediates of catalytic and photochemical reactions; nevertheless, in many cases their structure and reaction ability are unclear. Quantum-chemical calculations performed within the framework of density functional
Publikováno v:
Microporous and Mesoporous Materials. 189:173-180
The common main factor of the Na+ influence on the extra-framework aluminum (EFAL) transformations was observed while modeling partly hydrated zeolites at both periodic and cluster computational levels. It can be characterized as the attack of Lewis
Publikováno v:
Theoretical Chemistry Accounts. 135
One accelerated computational route to elaborate a Si(110)/γ-Al2O3 interface model passivated via plasma-assisted atomic layer deposition is proposed. The final oxidation step corresponds to a junction of a slab with a γ-Al2O3 fragment after two O
Publikováno v:
International Journal of Quantum Chemistry. 116