Formation and stability of reduced TiOx layers on anatase TiO2(101) : Identification of a novel Ti2O3 phase

Zhao, Xunhua; Selcuk, Sencer; Selloni, Annabella

doi:10.1103/physrevmaterials.2.015801

Formation and stability of reduced Ti Ox layers on anatase Ti O2 (101) : Identification of a novel T i2 O3 phase

Journal Article · Tue Jan 09 23:00:00 EST 2018 · Physical Review Materials

DOI:https://doi.org/10.1103/physrevmaterials.2.015801· OSTI ID:1541379

Zhao, Xunhua ^[1]; Selcuk, Sencer ^[2]; Selloni, Annabella ^[2]

Princeton University, NJ (United States); DOE/OSTI
Princeton University, NJ (United States)

Here we use density functional theory (DFT) calculations to investigate structural models consisting of anatase TiO₂(101) slabs covered by reduced overlayers formed by (101) crystallographic shear planes (CSPs). Ab initio thermodynamics supports the stability of these structures under a wide range of experimental conditions. The overlayers are found to have Ti₂O₃ stoichiometry with a crystal structure different from the known corundumlike Ti₂O₃ (here denoted a α-Ti₂O₃) phase. DFT calculations predict this new “csp-Ti₂O₃” phase to be energetically close to α-Ti₂O₃ and to have also a similar band gap. These results suggest a possible role of the csp-Ti₂O₃ phase in the properties of black TiO₂, a promising photocatalytic material made of nanoparticles with a crystalline TiO₂ core and a highly reduced TiO_x shell that is capable of absorbing the whole spectrum of visible light.

View Accepted Manuscript (DOE)

Research Organization:: Princeton University, NJ (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB)

Grant/Contract Number:: SC0007347; AC02-05CH11231; SC0007347

OSTI ID:: 1541379

Alternate ID(s):: OSTI ID: 1416425

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 1 Vol. 2; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Formation and stability of reduced Ti Ox layers on anatase Ti O2 (101) : Identification of a novel T i2 O3 phase

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