Formation and stability of reduced Ti O x layers on anatase Ti O 2 ( 101 ) : Identification of a novel T i 2 O 3 phase
Abstract
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 TiOx shell that is capable of absorbing the whole spectrum of visible light.
- Authors:
-
- Princeton University, NJ (United States)
- Publication Date:
- Research Org.:
- Princeton Univ., NJ (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB); USDOE
- OSTI Identifier:
- 1541379
- Alternate Identifier(s):
- OSTI ID: 1416425
- Grant/Contract Number:
- SC0007347; AC02-05CH11231; FG02-12ER16286
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review Materials
- Additional Journal Information:
- Journal Volume: 2; Journal Issue: 1; Journal ID: ISSN 2475-9953
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; band gap; composition; defects; semiconductors; surface and interfacial phenomena; surface instabilities; oxides
Citation Formats
Zhao, Xunhua, Selcuk, Sencer, and Selloni, Annabella. Formation and stability of reduced TiOx layers on anatase TiO2(101) : Identification of a novel Ti2O3 phase. United States: N. p., 2018.
Web. doi:10.1103/physrevmaterials.2.015801.
Zhao, Xunhua, Selcuk, Sencer, & Selloni, Annabella. Formation and stability of reduced TiOx layers on anatase TiO2(101) : Identification of a novel Ti2O3 phase. United States. https://doi.org/10.1103/physrevmaterials.2.015801
Zhao, Xunhua, Selcuk, Sencer, and Selloni, Annabella. Wed .
"Formation and stability of reduced TiOx layers on anatase TiO2(101) : Identification of a novel Ti2O3 phase". United States. https://doi.org/10.1103/physrevmaterials.2.015801. https://www.osti.gov/servlets/purl/1541379.
@article{osti_1541379,
title = {Formation and stability of reduced TiOx layers on anatase TiO2(101) : Identification of a novel Ti2O3 phase},
author = {Zhao, Xunhua and Selcuk, Sencer and Selloni, Annabella},
abstractNote = {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 TiOx shell that is capable of absorbing the whole spectrum of visible light.},
doi = {10.1103/physrevmaterials.2.015801},
journal = {Physical Review Materials},
number = 1,
volume = 2,
place = {United States},
year = {Wed Jan 10 00:00:00 EST 2018},
month = {Wed Jan 10 00:00:00 EST 2018}
}
Web of Science
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