TY - JOUR
T1 - Oxygen vacancies in nano-sized TiO2 anatase nanoparticles
AU - Drozd, Valeriya S.
AU - Zybina, Nadezhda A.
AU - Abramova, Kristina E.
AU - Parfenov, Mikhail Yu
AU - Kumar, Umesh
AU - Valdés, Héctor
AU - Smirniotis, Panagiotis G.
AU - Vorontsov, Alexander V.
N1 - Publisher Copyright:
© 2019 Elsevier B.V.
PY - 2019/10/15
Y1 - 2019/10/15
N2 - Anatase nanoparticles containing surface oxygen vacancies (VO) and Ti3+ are of great importance for applications in photocatalysis, batteries, catalysis, sensors among other uses. The properties of VO and their dependence on the size of nanoparticles are of great research interest and could allow obtaining advanced functional materials. In this work, a complete set of oxygen vacancies in an anatase nanoparticle of size 1.1 nm was investigated and compared to those of a twice larger nanoparticle, having the same shape and surface hydroxylation pattern. It turned out that the decrease in the size of the anatase nanoparticle strongly facilitated creation of surface oxygen vacancies and Ti3+. After their creation, oxygen vacancies undergo three transformation paths — (1) small repulsion of surrounding Ti cations with retention of the vacancy, (2) transfer of oxygen anion, leading to the movement of oxygen vacancy to a more stable position, and (3) collapse of oxygen vacancy accompanied by structure deformation towards Magneli-like phase.
AB - Anatase nanoparticles containing surface oxygen vacancies (VO) and Ti3+ are of great importance for applications in photocatalysis, batteries, catalysis, sensors among other uses. The properties of VO and their dependence on the size of nanoparticles are of great research interest and could allow obtaining advanced functional materials. In this work, a complete set of oxygen vacancies in an anatase nanoparticle of size 1.1 nm was investigated and compared to those of a twice larger nanoparticle, having the same shape and surface hydroxylation pattern. It turned out that the decrease in the size of the anatase nanoparticle strongly facilitated creation of surface oxygen vacancies and Ti3+. After their creation, oxygen vacancies undergo three transformation paths — (1) small repulsion of surrounding Ti cations with retention of the vacancy, (2) transfer of oxygen anion, leading to the movement of oxygen vacancy to a more stable position, and (3) collapse of oxygen vacancy accompanied by structure deformation towards Magneli-like phase.
KW - Anatase
KW - DFT
KW - Oxygen vacancies
KW - Photocatalysis
KW - TiO nanoparticles
KW - pm6
UR - http://www.scopus.com/inward/record.url?scp=85067699468&partnerID=8YFLogxK
U2 - 10.1016/j.ssi.2019.115009
DO - 10.1016/j.ssi.2019.115009
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AN - SCOPUS:85067699468
SN - 0167-2738
VL - 339
JO - Solid State Ionics
JF - Solid State Ionics
M1 - 115009
ER -