Cu-doped ceria: Oxygen vacancy formation made easy

Lu, Z, Yang, Z, He, B, Castleton, CWM ORCID: https://orcid.org/0000-0001-6790-6569 and Hermansson, K, 2011. Cu-doped ceria: Oxygen vacancy formation made easy. Chemical Physics Letters, 510 (13), pp. 60-66. ISSN 0009-2614

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Abstract

DFT + U calculations of Cu-doped bulk ceria are presented. The first oxygen vacancy in Cu-doped ceria forms almost spontaneously and the second vacancy is also easily created. Whether zero, one or two oxygen vacancies, the Cu dopant is in the form Cu(+II), and prefers to be 4-coordinated in a close to planar structure. Charge compensation, structural relaxation and available Cu–O states all play roles in lowering the O vacancy formation energies, but to different degrees when the first and second oxygen vacancies are formed. The Cu-doped ceria(1 1 1) surface system behaves in a similar fashion.

Item Type:	Journal article
Publication Title:	Chemical Physics Letters
Creators:	Lu, Z., Yang, Z., He, B., Castleton, C.W.M. and Hermansson, K.
Publisher:	Elsevier
Date:	24 June 2011
Volume:	510
Number:	13
ISSN:	0009-2614
Identifiers:	Number Type 10.1016/j.cplett.2011.03.091 DOI
Divisions:	Schools > School of Science and Technology
Record created by:	EPrints Services
Date Added:	09 Oct 2015 09:51
Last Modified:	09 Jun 2017 13:12
URI:	https://irep.ntu.ac.uk/id/eprint/3841

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