Zobrazeno 1 - 10
of 43
pro vyhledávání: '"Ilya V. Yudanov"'
Publikováno v:
Nanomaterials, Vol 11, Iss 1, p 122 (2021)
Structure of model bimetallic PdAu nanoparticles is analyzed aiming to find Pd:Au ratios optimal for existence of Pd1 single-atom surface sites inside outer Au atomic shell. The analysis is performed using density-functional theory (DFT) calculations
Externí odkaz:
https://doaj.org/article/232caa88c2cb4998bf07998b16843258
Autor:
Svetlana S. Laletina, Mikhail Mamatkulov, Aleksey M. Shor, Elena A. Shor, Vasily V. Kaichev, Ilya V. Yudanov
Publikováno v:
Nanoscale. 14(11)
Methanol dehydrogenation on Pt nanoparticles was studied as a model reaction with the focus on size and structure effects employing the density functional theory approach. The effect of cluster morphology is manifested by the higher adsorption energy
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f8017ce73a5faab465debca2d4dc34fc
https://pubmed.ncbi.nlm.nih.gov/35187555
https://pubmed.ncbi.nlm.nih.gov/35187555
Autor:
Ilya V. Yudanov, Valerii I. Bukhtiyarov, Mikhaïl Mamatkulov, Igor P. Prosvirin, Konstantin M. Neyman, Andrey V. Bukhtiyarov
Publikováno v:
The Journal of Physical Chemistry C. 123:8037-8046
For bimetallic Pd–Au/HOPG model catalysts, reversible enrichment of the surface by Pd under CO oxidation conditions was found using a near-ambient pressure X-ray photoelectron spectroscopy technique. Density functional calculations combined with ca
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::49101c991081ea225ffc0d60456d723d
https://doi.org/10.1021/acs.jpcc.8b07402
https://doi.org/10.1021/acs.jpcc.8b07402
Autor:
Ilya V. Yudanov, Svetlana S. Laletina, Mikhaïl Mamatkulov, Alexander Genest, Elena A. Ivanova Shor, Vasily V. Kaichev, Notker Rösch
Publikováno v:
The Journal of Physical Chemistry C. 121:17371-17377
With density functional calculations, we studied the size dependence of adsorption properties of metal nanoparticles (NPs) via the example of CO as a probe on Ptn clusters with n = 38–260 atoms. For the largest NPs considered, the calculated adsorp
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3216cf0c6452c0c3e0489fa422528c92
https://doi.org/10.1021/acs.jpcc.7b05580
https://doi.org/10.1021/acs.jpcc.7b05580
Autor:
Mikhaïl Mamatkulov, Elena A. Ivanova Shor, Ilya V. Yudanov, Vasily V. Kaichev, Valerii I. Bukhtiyarov, Svetlana S. Laletina
Publikováno v:
Journal of Siberian Federal University. Chemistry. 9:430-442
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::79f60fd6b83b3fcf3bb89a036a41ee8c
https://doi.org/10.17516/1998-2836-2016-9-4-430-442
https://doi.org/10.17516/1998-2836-2016-9-4-430-442
Publikováno v:
Chemical Physics Letters. 578:92-96
To assess various ionic-core approximations we carried out density functional calculations on a series of octahedral palladium and gold model clusters M n with n = 13–147. We compared results for average bond lengths, cohesive energies, vertical io
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9b6d39cdf1a599140f5025a36b9f27bc
https://doi.org/10.1016/j.cplett.2013.05.063
https://doi.org/10.1016/j.cplett.2013.05.063
Publikováno v:
Journal of Cluster Science. 22:433-448
An important task for theory is the multi-scale modeling of catalytic properties of nanocrystallites with sizes ranging from clusters of few metal atoms to particles consisting of 103–104 atoms. To explore catalytic properties of nanosized metal ca
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::80fe9e6b856b31b23a211dd2be8e923e
https://doi.org/10.1007/s10876-011-0392-4
https://doi.org/10.1007/s10876-011-0392-4
Publikováno v:
Kinetics and Catalysis. 51:832-842
The review is devoted to the use of high-level quantum-chemical calculations by the density functional method for the simulation of heterogeneous catalytic systems based on transition metals. The following problems are considered: (1) the development
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::49458d50d2b251fc71789fa7a072b993
https://doi.org/10.1134/s0023158410060091
https://doi.org/10.1134/s0023158410060091
Autor:
Notker Rösch, Michael Bron, Konstantin M. Neyman, Peter Claus, Ilya V. Yudanov, Kok Hwa Lim, Amjad B. Mohammad
Publikováno v:
The Journal of Physical Chemistry C. 113:13231-13240
Supported silver catalysts exhibit a remarkably high selectivity in the industrially important hydrogenation of α,β-unsaturated aldehydes to unsaturated alcohols. We carried out density functional calculations to clarify factors that affect the cat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::141ab3d8a60bea25bd63c627854b7867
https://doi.org/10.1021/jp902078c
https://doi.org/10.1021/jp902078c
Publikováno v:
The Journal of Physical Chemistry C. 112:20269-20275
Interatomic distances in metal nanoparticles are reduced from their values in the bulk. We studied computationally how this size-dependent geometry change (from the bulk) relates to the size-dependence of other properties of large metal clusters, inc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9cebb2b0a992a267dec25a1fc3d68ba4
https://doi.org/10.1021/jp8075673
https://doi.org/10.1021/jp8075673