The interaction of Pd clusters with the bulk and layered two-dimensional Silicalite-1 supports

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

The interaction of Pd clusters with the bulk and layered two-dimensional Silicalite-1 supports

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

The interaction of Pd clusters with the bulk and layered two-dimensional Silicalite-1 supports

Popis výsledku anglicky

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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/GBP106%2F12%2FG015" target="_blank" >GBP106/12/G015: Vývoj nových nanoporézních adsorbentů a katalyzátorů</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2016

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Catalysis Today

ISSN

0920-5861

e-ISSN

—

Svazek periodika

277

Číslo periodika v rámci svazku

277

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

10

Strana od-do

108-117

Kód UT WoS článku

000385594800014

EID výsledku v databázi Scopus

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