The interaction of Pd clusters with the bulk and layered two-dimensional Silicalite-1 supports
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F16%3A10332114" target="_blank" >RIV/00216208:11310/16:10332114 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.cattod.2016.01.008" target="_blank" >http://dx.doi.org/10.1016/j.cattod.2016.01.008</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.cattod.2016.01.008" target="_blank" >10.1016/j.cattod.2016.01.008</a>
Alternative languages
Result language
angličtina
Original language name
The interaction of Pd clusters with the bulk and layered two-dimensional Silicalite-1 supports
Original language description
The interaction of Pd atoms and Pd-n (n = 4 and 6) clusters with the regular three-dimensional (3D) and layered 2D Silicalite-1 was investigated computationally. The interaction of Pd clusters with Silicalite-1 is driven by dispersion interactions, and has only a small electrostatic contribution, therefore, Pd clusters are preferably located inside the channel system of bulk Silicalite-1. The Pd-6 cluster fits inside the main channel, where the density of framework atoms around the metal cluster is larger. The interaction of a single Pd atom with Silicalite-1 is stronger with dominant contributions coming from induction and electrostatic effects; isolated Pd atoms preferably bind in the vicinity of surface silanol on the external surface. These conclusions are based on the calculations employing the periodic models of Silicalite-1 and DFT/CC correction scheme that accounts for the dispersion interactions. The DFT/CC approach provides a reliable description of the system based on CCSD(T) calculations for cluster models. The comparison of different exchange-correlation functionals with and without dispersion correction is also shown. It can be concluded that commonly employed functionals underestimate the interaction between Pd-silica and adding the dispersion correction either empirical or non-local causes significant overestimation of the Pd-silica interaction energy.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
<a href="/en/project/GBP106%2F12%2FG015" target="_blank" >GBP106/12/G015: Intelligent design of nanoporous adsorbents and catalysts</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Catalysis Today
ISSN
0920-5861
e-ISSN
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Volume of the periodical
277
Issue of the periodical within the volume
277
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
10
Pages from-to
108-117
UT code for WoS article
000385594800014
EID of the result in the Scopus database
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