On the interaction of Mg with the (111) and (110) surfaces of ceria

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F12%3A10129669" target="_blank" >RIV/00216208:11320/12:10129669 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1039/c1cp22863c" target="_blank" >http://dx.doi.org/10.1039/c1cp22863c</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/c1cp22863c" target="_blank" >10.1039/c1cp22863c</a>

Result language
angličtina
Original language name
On the interaction of Mg with the (111) and (110) surfaces of ceria
Original language description
The catalytic activity of cerium dioxide can be modified by deposition of alkaline earth oxide layers or nanoparticles or by substitutional doping of metal cations at the Ce site in ceria. In order to understand the effect of Mg oxide deposition and doping, a combination of experiment and first principles simulations is a powerful tool. In this paper, we examine the interaction of Mg with the ceria (111) surface using both angle resolved X-ray (ARXPS) and resonant (RPES) photoelectron spectroscopy measurements and density functional theory (DFT) corrected for on-site Coulomb interactions (DFT + U). With DFT + U, we also examine the interaction of Mg with the ceria (110) surface. The experiments show that upon deposition of Mg, Ce ions are reduced to Ce(3+), while Mg is oxidised. When Mg is incorporated into ceria, no reduced Ce(3+) ions are found and oxygen vacancies are present. The DFT + U simulations show that each Mg that is introduced leads to formation of two reduced Ce(3+) ions.
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
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)

Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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