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The acid-base and redox reactivity of CeO2 nanoparticles: Influence of the Hubbard U term in DFT plus U studies

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The acid-base and redox reactivity of CeO2 nanoparticles: Influence of the Hubbard U term in DFT plus U studies

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Boronat Zaragoza, M.; López Auséns, JT.; Corma Canós, A. (2016). The acid-base and redox reactivity of CeO2 nanoparticles: Influence of the Hubbard U term in DFT plus U studies. Surface Science. 648:212-219. doi:10.1016/j.susc.2015.10.047

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Title: The acid-base and redox reactivity of CeO2 nanoparticles: Influence of the Hubbard U term in DFT plus U studies
Author:
UPV Unit: Universitat Politècnica de València. Instituto Universitario Mixto de Tecnología Química - Institut Universitari Mixt de Tecnologia Química
Universitat Politècnica de València. Departamento de Química - Departament de Química
Issued date:
Abstract:
[EN] The interaction of small molecules with acid-base and redox centers in small Ce21O42 nanoparticles has been theoretically investigated using the DFT + U approach with the PW91 functional and U = 0.2 and 4 eV, in order ...[+]
Subjects: Heterogeneous catalysis , DFT , Ceria , Nanoparticles , Acid-base , Redox
Copyrigths: Reserva de todos los derechos
Source:
Surface Science. (issn: 0039-6028 )
DOI: 10.1016/j.susc.2015.10.047
Publisher:
Elsevier
Publisher version: https://doi.org/10.1016/j.susc.2015.10.047
Project ID: info:eu-repo/grantAgreement/EC/H2020/671093/EU
Thanks:
Financial support from the Spanish Science and Innovation Ministry (Consolider Ingenio 2010-MULTICAT CSD2009-00050 and Subprograma de apoyo a Centros y Universidades de Excelencia Severo Ochoa SEV 2012 0267) is acknowledged. ...[+]
Type: Artículo

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