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

Result code in 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>
Result on the web
<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>

Result language
angličtina
Original language name
Water Adsorption and Dissociation at Metal-Supported Ceria Thin Films: Thickness and Interface-Proximity Effects Studied with DFT plus U Calculations
Original language description
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
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BM - Solid-state physics and magnetism
OECD FORD branch
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Project
<a href="/en/project/GA13-10396S" target="_blank" >GA13-10396S: New materials for planar fuel cells</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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