uu.seUppsala University Publications
Change search
ReferencesLink to record
Permanent link

Direct link
Role of vacancies, light elements and rare-earth metals doping in CeO2
Beijing Inst Technol, Sch Phys, Beijing 100081, Peoples R China..
Univ Queensland, Australian Inst Bioengn & Nanotechnol, Ctr Theoret & Computat Mol Sci, Brisbane, Qld 4072, Australia..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Royal Inst Technol KTH, Dept Mat & Engn, S-10044 Stockholm, Sweden..
Dongguk Univ, Quantum Funct Semicond Res Ctr QSRC, Seoul 100715, South Korea..
Show others and affiliations
2016 (English)In: Scientific Reports, ISSN 2045-2322, E-ISSN 2045-2322, Vol. 6, 31345Article in journal (Refereed) Published
Abstract [en]

The magnetic properties and electronic structures of pure, doped and defective cerium oxide (CeO2) have been studied theoretically by means of ab initio calculations based on the density function theory (DFT) with the hybrid HF/DFT technique named PBE0. Carbon (C), nitrogen (N), phosphorus (P), sulphur (S), lanthanum (La) and praseodymium (Pr) doped in CeO2 and CeO2 containing oxygen vacancies (O-v) were considered. Our spin-polarized calculations show that C, N, Pr dopants and O-v defects magnetize the non-magnetic CeO2 in different degree. The optical band gap related to photocatalysis for pure CeO2, corresponding to the ultraviolet region, is reduced obviously by C, N, S, Pr impurities and oxygen vacancies, shifting to the visible region and even further to the infrared range. Especially, N-, S- and Pr-doped CeO2 could be used to photocatalytic water splitting for hydrogen production. As the concentration of O-v increasing up to 5%, the CeO2 exhibits a half-metallic properties.

Place, publisher, year, edition, pages
2016. Vol. 6, 31345
National Category
Physical Sciences
URN: urn:nbn:se:uu:diva-303268DOI: 10.1038/srep31345ISI: 000381963600001PubMedID: 27554285OAI: oai:DiVA.org:uu-303268DiVA: diva2:971476
Swedish Foundation for Strategic Research
Available from: 2016-09-16 Created: 2016-09-15 Last updated: 2016-09-16Bibliographically approved

Open Access in DiVA

fulltext(860 kB)27 downloads
File information
File name FULLTEXT01.pdfFile size 860 kBChecksum SHA-512
Type fulltextMimetype application/pdf

Other links

Publisher's full textPubMed

Search in DiVA

By author/editor
Ahuja, RajeevLuo, Wei
By organisation
Materials Theory
In the same journal
Scientific Reports
Physical Sciences

Search outside of DiVA

GoogleGoogle Scholar
Total: 27 downloads
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 78 hits
ReferencesLink to record
Permanent link

Direct link