Zobrazeno 1 - 10
of 98
pro vyhledávání: '"Alexander V. Larin"'
Autor:
Vladimir Alexandrovich Larin, Dmitrii N. Trubnikov, S. Todorova, Alexander V. Larin, A.A. Rybakov
Publikováno v:
CrystEngComm. 24:143-155
A simplified computational scheme for “deposition” of a metallic (Pd) monolayer on semi-ionic supports is considered. An arbitrary selection of the initial position of the deposited layer relative to the surface of the support cannot provide the
Publikováno v:
Dalton Transactions. 50:8863-8876
The importance of the “heterogeneity” of a Pd monolayer induced by interaction with a semi-ionic support in catalysis was evaluated. The geometry of the Pd monolayer was optimized on the (100) plane of γ-Al2O3 at fixed unit cell parameters defin
Publikováno v:
Russian Journal of Physical Chemistry A. 93:1880-1895
The history of developing ways of calculating atomic multipole moments is briefly described along with stages of the development and specific features of contemporary approaches in this field. A way based on the approach used by Saunders et al. is pr
Autor:
S. Todorova, Alexander V. Larin, Ralitsa Velinova, Diana Nihtianova, Pavel Markov, Anton Naydenov, M. Shipochka, Boris Drenchev, Daniela Kovacheva, Georgi Ivanov
Publikováno v:
Chemical Engineering Journal. 368:865-876
New and complex results on catalytic activity, thermal stability, effect of H2O and SO2 on the Pd/La2O3-CeO2-Al2O3 model system in methane combustion have been obtained. The catalyst characterization has been made by N2- physisorption, XRD, SEM/EDX,
Publikováno v:
The Journal of Physical Chemistry Letters. 10:2191-2195
An effect of deblocking of small size (8R, D8R) pores in zeolites due to cation drift is analyzed by using ab initio molecular dynamics (AIMD) at the PBE-D2/PAW level. The effect of carbonate and hydrocarbonate species on the carbon dioxide uptake in
Autor:
Ralitsa Velinova, Maya Shopska, S. Todorova, K. Tenchev, Hristo Kolev, Alexander V. Larin, Plamen Stefanov, D. Stoyanova, Anton Naydenov
Publikováno v:
Reaction Kinetics, Mechanisms and Catalysis. 126:663-678
Two series of Pd–MeOx/Al2O3 (Me = Co, La, Ce) catalysts were prepared and tested in reaction of methane combustion. The first series comprises the samples obtained by impregnation of γ-Al2O3 with the corresponding salts of La and Ce and additional
Publikováno v:
Structural Chemistry. 30:489-500
The question about possible influence of oxide support on the structure of deposited metal slabs was discussed for a series of TiO2 (rutile), tetragonal form of ZrO2, and some forms of γ-Al2O3 oxides, all of them being frequently applied for metal d
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
Autor:
Alexander V. Larin, Ralitsa Velinova, S. Todorova, I. A. Bryukhanov, A.A. Rybakov, A. Naydenov
Two variants of the introduction of transition metals (TMs) Me = Ni, Mn, Co into the Pd(100)/(100)γ-Al2O3 catalytic system are presented to reveal a possible influence of TM on the catalytic activity of Pd for CH4 dissociation. Al/Me replacement at
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ac53b29cb0bf8639e01868836d556db3
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