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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..
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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
Identifiers
URN: urn:nbn:se:uu:diva-303268DOI: 10.1038/srep31345ISI: 000381963600001PubMedID: 27554285OAI: oai:DiVA.org:uu-303268DiVA: diva2:971476
Funder
Swedish Foundation for Strategic Research
Available from: 2016-09-16 Created: 2016-09-15 Last updated: 2016-09-16Bibliographically approved

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