Thermodynamic, electronic and structural properties of Cu/CeO2 surfaces and interfaces from first-principles DFT+U calculations

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F10%3A10071382" target="_blank" >RIV/00216208:11320/10:10071382 - isvavai.cz</a>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

Thermodynamic, electronic and structural properties of Cu/CeO2 surfaces and interfaces from first-principles DFT+U calculations

Original language description

Thermodynamic, structural and electronic properties of Cu/CeO2 systems are calculated by means of DFT+U method. We focus on Cu atom supported by stoichiometric and reduced CeO2(111) surface, dispersed as substitutional solid solution at the same surface,and Cu(111)/CeO2(111) interface. Charge reorganization at metal/oxide contact is predicted for supported Cu particles, leading to Cu oxidation, CeO2 reduction, and interfacial Ce3+ ions. Thermodynamics predict that Cu adatom on stoichiometric surface ismore stable than on O vacancy at all temperatures and pressures relevant for catalytic applications. Supported Cu nanoparticles thus do not nucleate at surface O vacancies, at variance with other metal/ceria systems. In oxidizing conditions, solid solutions are more stable and promote an easy and reversible O release without reducing Ce ions. The study of CeO2/Cu interface predicts full reduction of the interfacial CeO2 trilayer. Cu nanoparticles are then proposed to lie above a layer o

Czech name

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Czech description

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Type

J_x - 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

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)<br>S - Specificky vyzkum na vysokych skolach

Publication year

2010

Confidentiality

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

Name of the periodical

Journal of Chemical Physics

ISSN

0021-9606

e-ISSN

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Volume of the periodical

133

Issue of the periodical within the volume

23

Country of publishing house

US - UNITED STATES

Number of pages

11

Pages from-to

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UT code for WoS article

000285519700036

EID of the result in the Scopus database

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