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Lu, Z., Yang, Z., He, B., Castleton, C.W.M. 
ORCID: 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 | ||||
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| 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: |
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| 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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