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

Title: 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 TiO_x shell that is capable of absorbing the whole spectrum of visible light.

Authors:

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

Princeton University, NJ (United States)

Publication Date:: Wed Jan 10 00:00:00 EST 2018

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.

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                    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

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                    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.

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@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}

}

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Title: 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

Citation Formats

Titanium Dioxide Nanomaterials: Synthesis, Properties, Modifications, and Applications journal, July 2007

Evidence for the Predominance of Subsurface Defects on Reduced Anatase TiO 2 ( 101 ) journal, March 2009

Generalized Gradient Approximation Made Simple journal, October 1996

Increasing Solar Absorption for Photocatalysis with Black Hydrogenated Titanium Dioxide Nanocrystals journal, January 2011

Photoelectrochemical cells journal, November 2001

Hydrogenated Anatase: Strong Photocatalytic Dihydrogen Evolution without the Use of a Co-Catalyst journal, October 2014

Non-stoichiometry and structural disorder in some families of inorganic compounds journal, January 1978

Effect of Nature and Location of Defects on Bandgap Narrowing in Black TiO 2 Nanoparticles journal, April 2012

Hybrid functionals based on a screened Coulomb potential journal, May 2003

Entropic contributions enhance polarity compensation for CeO2(100) surfaces journal, November 2016

Neutron‐Diffraction Data on Ti2O3 and V2O3 journal, February 1968

Electronic and magnetic properties of Ti 2 O 3 , Cr 2 O 3 , and Fe 2 O 3 calculated by the screened exchange hybrid density functional journal, July 2012

Three-Dimensional Valency Mapping in Ceria Nanocrystals journal, October 2014

Laser-Modified Black Titanium Oxide Nanospheres and Their Photocatalytic Activities under Visible Light journal, July 2015

Magnéli-like phases in epitaxial anatase TiO 2 thin films journal, September 2012

Charge Dynamics in Thermally and Doping Induced Insulator-Metal Transitions of ( Ti 1 − x V x ) 2 O 3 journal, August 2008

Instability of Hydrogenated TiO 2 journal, October 2015

Engineering two-dimensional electron gases at the (001) and (101) surfaces of TiO 2 anatase using light journal, July 2015

Tistarite, Ti2O3, a new refractory mineral from the Allende meteorite journal, May 2009

Band theory and Mott insulators: Hubbard U instead of Stoner I journal, July 1991

Point, linear and extended defect structures in nonstoichiometric rutile journal, January 1983

Polaronic effects in TiO 2 calculated by the HSE06 hybrid functional: Dopant passivation by carrier self-trapping journal, April 2011

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Titanium Dioxide in the Service of the Biomedical Revolution journal, May 2014

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The surface science of titanium dioxide journal, January 2003

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Hydrogenated TiO 2 Nanotube Arrays as High-Rate Anodes for Lithium-Ion Microbatteries journal, September 2012

Structure and Formation Mechanism of Black TiO 2 Nanoparticles journal, September 2015

Aggregation and electronically induced migration of oxygen vacancies in TiO 2 anatase journal, May 2015

Composition, structure, and stability of RuO 2 ( 110 ) as a function of oxygen pressure journal, December 2001

Absence of Antiferromagnetism in Ti 2 O 3 journal, March 1969

Unraveling the Origin of Visible Light Capture by Core–Shell TiO 2 Nanotubes journal, June 2016

Crystallographic shear in the higher titanium oxides: Structure, texture, mechanisms and thermodynamics journal, January 1972

Titanium Dioxide Nanomaterials: Synthesis, Properties, Modifications, and Applications
journal, July 2007

Evidence for the Predominance of Subsurface Defects on Reduced Anatase ${TiO}_{2} (101)$
journal, March 2009

Generalized Gradient Approximation Made Simple
journal, October 1996

Increasing Solar Absorption for Photocatalysis with Black Hydrogenated Titanium Dioxide Nanocrystals
journal, January 2011

Photoelectrochemical cells
journal, November 2001

Hydrogenated Anatase: Strong Photocatalytic Dihydrogen Evolution without the Use of a Co-Catalyst
journal, October 2014

Non-stoichiometry and structural disorder in some families of inorganic compounds
journal, January 1978

Effect of Nature and Location of Defects on Bandgap Narrowing in Black TiO ₂ Nanoparticles
journal, April 2012

Hybrid functionals based on a screened Coulomb potential
journal, May 2003

Entropic contributions enhance polarity compensation for CeO2(100) surfaces
journal, November 2016

Neutron‐Diffraction Data on Ti2O3 and V2O3
journal, February 1968

Electronic and magnetic properties of Ti ₂ O ₃ , Cr ₂ O ₃ , and Fe ₂ O ₃ calculated by the screened exchange hybrid density functional
journal, July 2012

Three-Dimensional Valency Mapping in Ceria Nanocrystals
journal, October 2014

Laser-Modified Black Titanium Oxide Nanospheres and Their Photocatalytic Activities under Visible Light
journal, July 2015

Magnéli-like phases in epitaxial anatase TiO $_{2}$ thin films
journal, September 2012

Charge Dynamics in Thermally and Doping Induced Insulator-Metal Transitions of $({Ti}_{1 - x} V_{x})_{2} O_{3}$
journal, August 2008

Instability of Hydrogenated TiO ₂
journal, October 2015

Engineering two-dimensional electron gases at the (001) and (101) surfaces of ${TiO}_{2}$ anatase using light
journal, July 2015

Tistarite, Ti2O3, a new refractory mineral from the Allende meteorite
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Band theory and Mott insulators: Hubbard U instead of Stoner I
journal, July 1991

Point, linear and extended defect structures in nonstoichiometric rutile
journal, January 1983

Polaronic effects in TiO $_{2}$ calculated by the HSE06 hybrid functional: Dopant passivation by carrier self-trapping
journal, April 2011

Oxidation state and lattice expansion of ${CeO}_{2 - x}$ nanoparticles as a function of particle size
journal, March 2004

Electronic structure and phase stability of oxide semiconductors: Performance of dielectric-dependent hybrid functional DFT, benchmarked against $G W$ band structure calculations and experiments
journal, April 2015

Performance of DFT+ U Approaches in the Study of Catalytic Materials
journal, November 2016

Thermoelectric Effects in Pure and V-Doped ${Ti}_{2}$ $O_{3}$ Single Crystals
journal, August 1973

Titanium Dioxide in the Service of the Biomedical Revolution
journal, May 2014

Black titanium dioxide (TiO ₂ ) nanomaterials
journal, January 2015

The surface science of titanium dioxide
journal, January 2003

Choice of U for DFT+ U Calculations for Titanium Oxides
journal, March 2011

Role of nonlocal exchange in the electronic structure of correlated oxides
journal, March 2012

Solution-Phase Synthesis of Titanium Dioxide Nanoparticles and Nanocrystals
journal, May 2014

Theoretical Studies on Anatase and Less Common TiO ₂ Phases: Bulk, Surfaces, and Nanomaterials
journal, May 2014

Hydrogenated TiO ₂ Nanotube Arrays as High-Rate Anodes for Lithium-Ion Microbatteries
journal, September 2012

Structure and Formation Mechanism of Black TiO ₂ Nanoparticles
journal, September 2015

Aggregation and electronically induced migration of oxygen vacancies in ${TiO}_{2}$ anatase
journal, May 2015

Composition, structure, and stability of ${RuO}_{2} (110)$ as a function of oxygen pressure
journal, December 2001

Absence of Antiferromagnetism in Ti ₂ O ₃
journal, March 1969

Unraveling the Origin of Visible Light Capture by Core–Shell TiO ₂ Nanotubes
journal, June 2016

Crystallographic shear in the higher titanium oxides: Structure, texture, mechanisms and thermodynamics
journal, January 1972