Structural determination of Co/TiO2 nanocomposite: XRD technique and simulation analysis

Mostaghni, F.; Abed, Y

doi:10.1515/msp-2016-0071

Artykuł - szczegóły

Tytuł artykułu

Structural determination of Co/TiO2 nanocomposite: XRD technique and simulation analysis

Autorzy

Mostaghni F. , Abed Y

Wybrane pełne teksty z tego czasopisma

Identyfikatory

DOI

10.1515/msp-2016-0071

Warianty tytułu

Języki publikacji

Abstrakty

Synthesis and complex theoretical and experimental studies of Co/TiO₂ anatase have been reported. The preparation of Co/TiO₂ was carried out by sol-gel method. Distribution of cations among the two tetrahedral and octahedral sites was estimated by analyzing the powder X-ray diffraction patterns by employing Rietveld refinement technique, and the results revealed the existence of tetragonal structure. Band structure and density of states calculations were performed using the first-principles methods. The structural and electronic properties of Co/TiO₂ were calculated in the general gradient approximation (GGA). An additional comparison with pure TiO₂ anatase allowed us to clarify cobalt doping effect on the electronic structure and the band gap. The band gap of Co/TiO₂ was decreased by broadening the valence band as a result of the overlap among Co 3d, Ti 3d, and O 2p states, which made it respond better to visible and solar light.

Słowa kluczowe

Rietveld refinement XRD band structure density of states metal doping TiO2

Wydawca

De Gruyter

Czasopismo

Materials Science Poland

Rocznik

2016

Tom

Vol. 34, No. 3

Strony

534--539

Opis fizyczny

Bibliogr. 58 poz., rys., tab.

Twórcy

autor

Mostaghni F.

mostaghnif@yahoo.com

ChemistryDepartment,PayamNoorUniversity,Iran

autor

Abed Y

PhysicDepartment,PayamNoorUniversity,Iran

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Uwagi

Opracowanie ze środków MNiSW w ramach umowy 812/P-DUN/2016 na działalność upowszechniającą naukę.

Typ dokumentu

Bibliografia

Identyfikator YADDA

bwmeta1.element.baztech-36dcdf08-5f0d-4fa0-b397-bf80e1e3476c