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How nitrogen do** affects hydrogen spillover on carbon-supported Pd nanoparticles: new insights from DFT
L Warczinski, C Hättig - The Journal of Physical Chemistry C, 2021 - ACS Publications
The process of hydrogen spillover on metal nanoparticle decorated carbon surfaces has
been discussed for many years due to its importance for heterogeneous catalysis and …
been discussed for many years due to its importance for heterogeneous catalysis and …
Preventing Pd–NHC bond cleavage and switching from nano-scale to molecular catalytic systems: amines and temperature as catalyst activators
OV Khazipov, MA Shevchenko, DV Pasyukov… - Catalysis Science & …, 2020 - pubs.rsc.org
Many reactions catalyzed by Pd complexes with N-heterocyclic carbene (NHC) ligands are
performed in the presence of amines which usually act as coupling reagents or mild bases …
performed in the presence of amines which usually act as coupling reagents or mild bases …
The surface chemistry of norbornadiene and norbornene on Pd (111) and Pd (100): a comparative DFT study
RS Shamsiev - Journal of Molecular Modeling, 2023 - Springer
Context The interaction of norbornadiene (NBD) and norbornene (NBE) with the palladium
(111) and (100) surfaces have been investigated using density functional theory (DFT). Five …
(111) and (100) surfaces have been investigated using density functional theory (DFT). Five …
Mechanism of catalytic migration of the double bond in 2-vinylnorbornanes
VV Zamalyutin, RS Shamsiev, VR Flid - Russian Chemical Bulletin, 2022 - Springer
Liquid-phase hydrogenation of 5-vinylbicyclo [2.2. 1] hept-2-ene (5-vinyl-2-norbornene,
VNE) existing as a mixture of endo-and exo-isomers in the presence of a palladium catalyst …
VNE) existing as a mixture of endo-and exo-isomers in the presence of a palladium catalyst …
A quantum chemical study of hydrogen adsorption on carbon-supported palladium clusters
L Warczinski, C Hättig - Physical Chemistry Chemical Physics, 2019 - pubs.rsc.org
A key step for achieving better insight into catalytic hydrogenation reactions is to understand
in detail the process of hydrogen adsorption on the catalyst. The present article focuses on …
in detail the process of hydrogen adsorption on the catalyst. The present article focuses on …
Adsorption of phenylacetylene and styrene on palladium surface: a DFT study
RS Shamsiev, EI Finkelshtein - Journal of Molecular Modeling, 2018 - Springer
In this paper, a DFT study of phenylacetylene and styrene interactions with different surfaces
({111},{100}, edge and corner) of Pd 86 cluster was performed. The results obtained show …
({111},{100}, edge and corner) of Pd 86 cluster was performed. The results obtained show …
Theoretical Study of the Mechanism of Propionic Acid Deoxygenation on the Palladium Surface
RS Shamsiev, IE Sokolov, FO Danilov, VR Flid - Kinetics and Catalysis, 2019 - Springer
Using the DFT–PBE method in the scalar relativistic approximation, the mechanisms of the
two main pathways of propionic acid deoxygenation on the rough and flat (111) palladium …
two main pathways of propionic acid deoxygenation on the rough and flat (111) palladium …
DFT modeling of mechanism of hydrogenation of phenylacetylene into styrene on a Pd (111) surface
RS Shamsiev, FO Danilov - Kinetics and Catalysis, 2018 - Springer
A quantum chemical study of the possible routes of the phenylacetylene (PA) hydrogenation
to styrene on a Pd (111) surface is carried out by the DFT-PBE method in the scalar …
to styrene on a Pd (111) surface is carried out by the DFT-PBE method in the scalar …
Theoretical modeling of the interaction of phenylacetylene and styrene molecules with Pd {111}
RS Shamsiev, FO Danilov, VR Flid… - Russian Chemical Bulletin, 2017 - Springer
The DFT-PBE method was used to calculate the structural and energy characteristics of all
possible adsorption complexes of phenylacetylene (PA) and styrene (St) molecules with the …
possible adsorption complexes of phenylacetylene (PA) and styrene (St) molecules with the …
[HTML][HTML] Гетерогенное гидрирование и изомеризация карбоциклических соединений норборненового ряда (Обзор)
ВВ Замалютин, ЕВ Окунева… - Катализ в …, 2024 - catalysis-kalvis.ru
Аннотация Систематизированы основные закономерности и маршруты протекания
жидкофазного гидрирования и изомеризации карбоциклических алкенов и диенов …
жидкофазного гидрирования и изомеризации карбоциклических алкенов и диенов …