Water Adsorption and Dissociation at Metal-Supported Ceria Thin Films: Thickness and Interface-Proximity Effects Studied with DFT plus U Calculations

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F15%3A10319373" target="_blank" >RIV/00216208:11320/15:10319373 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1021/jp5109152" target="_blank" >http://dx.doi.org/10.1021/jp5109152</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/jp5109152" target="_blank" >10.1021/jp5109152</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Water Adsorption and Dissociation at Metal-Supported Ceria Thin Films: Thickness and Interface-Proximity Effects Studied with DFT plus U Calculations

Popis výsledku v původním jazyce

The chemistry of several catalytic processes can be controlled by tuning metaloxide interfaces, as demonstrated by fundamental studies on inverse model catalysts. We investigate the effects of the metaloxide interface on the surface reactivity of ceria (CeO2) thin films supported by a copper metal surface. Our density functional theory (DFT+U) calculations reveal that the interface has impact on the surface water adsorption and dissociation when the thickness of the ceria film is below approximate to 9angstrom. On thinner films, the energetics of adsorption and dissociation display a significant variation, which arises from a combination of thickness and interface-proximity effects, and which we rationalize in terms of charge-density response at the adsorbate-oxide and oxide-metal interfaces. The adsorption energy is maximized for film thicknesses of 5.5 angstrom (corresponding to two OCeO trilayers), while thinner films affect primarily the relative stability between molecular, semid

Název v anglickém jazyce

Water Adsorption and Dissociation at Metal-Supported Ceria Thin Films: Thickness and Interface-Proximity Effects Studied with DFT plus U Calculations

Popis výsledku anglicky

The chemistry of several catalytic processes can be controlled by tuning metaloxide interfaces, as demonstrated by fundamental studies on inverse model catalysts. We investigate the effects of the metaloxide interface on the surface reactivity of ceria (CeO2) thin films supported by a copper metal surface. Our density functional theory (DFT+U) calculations reveal that the interface has impact on the surface water adsorption and dissociation when the thickness of the ceria film is below approximate to 9angstrom. On thinner films, the energetics of adsorption and dissociation display a significant variation, which arises from a combination of thickness and interface-proximity effects, and which we rationalize in terms of charge-density response at the adsorbate-oxide and oxide-metal interfaces. The adsorption energy is maximized for film thicknesses of 5.5 angstrom (corresponding to two OCeO trilayers), while thinner films affect primarily the relative stability between molecular, semid

Druh

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

CEP obor

BM - Fyzika pevných látek a magnetismus

OECD FORD obor

—

Projekt

<a href="/cs/project/GA13-10396S" target="_blank" >GA13-10396S: Nové materiály pro planární palivové články</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2015

Kód důvěrnosti údajů

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

Název periodika

Journal of Physical Chemistry C

ISSN

1932-7447

e-ISSN

—

Svazek periodika

119

Číslo periodika v rámci svazku

5

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

8

Strana od-do

2537-2544

Kód UT WoS článku

000349136400034

EID výsledku v databázi Scopus

2-s2.0-84949154535