A DFT study of water adsorption on rutile TiO 2 (110) surface: The effects of surface steps

Zheng, Ting; Wu, Chunya; Chen, Mingjun; Zhang, Yu; Cummings, Peter T.

doi:10.1063/1.4958969

Title: A DFT study of water adsorption on rutile TiO ₂ (110) surface: The effects of surface steps

Authors:

Zheng, Ting ^[1]; Wu, Chunya ^[2]; Chen, Mingjun ^[2]; Zhang, Yu ^[3]; Cummings, Peter T. ^[3]

State Key Laboratory of Robotics and System, and School of Mechatronics Engineering, Harbin Institute of Technology, Harbin 150001, People’s Republic of China, Department of Chemical and Biomolecular Engineering, and Multiscale Modeling and Simulation Center, Vanderbilt University, Nashville, Tennessee 37235-1604, USA
State Key Laboratory of Robotics and System, and School of Mechatronics Engineering, Harbin Institute of Technology, Harbin 150001, People’s Republic of China
Department of Chemical and Biomolecular Engineering, and Multiscale Modeling and Simulation Center, Vanderbilt University, Nashville, Tennessee 37235-1604, USA

Publication Date:: Thu Jul 28 00:00:00 EDT 2016

Sponsoring Org.:: USDOE

OSTI Identifier:: 1272640

Grant/Contract Number:: AC02-05CH11231; AC05-00OR22725

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Name: Journal of Chemical Physics Journal Volume: 145 Journal Issue: 4; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics

Country of Publication:: United States

Language:: English

Citation Formats


                    Zheng, Ting, Wu, Chunya, Chen, Mingjun, Zhang, Yu, and Cummings, Peter T. A DFT study of water adsorption on rutile TiO 2 (110) surface: The effects of surface steps.  United States: N. p., 2016. 
Web.  doi:10.1063/1.4958969.

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                    Zheng, Ting, Wu, Chunya, Chen, Mingjun, Zhang, Yu, & Cummings, Peter T. A DFT study of water adsorption on rutile TiO 2 (110) surface: The effects of surface steps.  United States.  https://doi.org/10.1063/1.4958969

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                    Zheng, Ting, Wu, Chunya, Chen, Mingjun, Zhang, Yu, and Cummings, Peter T. Thu .  
"A DFT study of water adsorption on rutile TiO 2 (110) surface: The effects of surface steps".  United States.  https://doi.org/10.1063/1.4958969.

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@article{osti_1272640,

  title        = {A DFT study of water adsorption on rutile TiO 2 (110) surface: The effects of surface steps},

  author       = {Zheng, Ting and Wu, Chunya and Chen, Mingjun and Zhang, Yu and Cummings, Peter T.},

  abstractNote = {},

  doi          = {10.1063/1.4958969},

  journal      = {Journal of Chemical Physics},

  number       = 4,

  volume       = 145,

  place        = {United States},

  year         = {Thu Jul 28 00:00:00 EDT 2016},

  month        = {Thu Jul 28 00:00:00 EDT 2016}

}

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Title: A DFT study of water adsorption on rutile TiO 2 (110) surface: The effects of surface steps

Citation Formats

Influence of Subsurface Defects on the Surface Reactivity of TiO 2 : Water on Anatase (101) journal, December 2009

Generalized Gradient Approximation Made Simple journal, October 1996

Photoelectrochemical cells journal, November 2001

Oxide Materials for Development of Integrated Gas Sensors—A Comprehensive Review journal, July 2004

Structural and thermal parameters for rutile and anatase journal, August 1991

Molecular dynamics simulations of collagen adsorption onto grooved rutile surface: The effects of groove width journal, September 2014

Oxygen Vacancies as Active Sites for Water Dissociation on Rutile TiO 2 ( 110 ) journal, December 2001

An HREELS and TPD study of water on TiO2(110): the extent of molecular versus dissociative adsorption journal, June 1996

Experimental evidence for mixed dissociative and molecular adsorption of water on a rutile TiO 2 ( 110 ) surface without oxygen vacancies journal, December 2009

Reactivity of the Defective Rutile TiO 2 (110) Surfaces with Two Bridging-Oxygen Vacancies: Water Molecule as a Probe journal, August 2014

Role of steps in the reactivity of the anatase TiO2(101) surface journal, July 2007

Atomistic Investigation of Poly(3-hexylthiophene) Adhesion on Nanostructured Titania journal, February 2010

A systematic study of the surface energetics and structure of TiO2(110) by first-principles calculations journal, August 1997

Molecular Understanding of Conformational Dynamics of a Fibronectin Module on Rutile (110) Surface journal, October 2010

Adsorption of Arginine–Glycine–Aspartate Tripeptide onto Negatively Charged Rutile (110) Mediated by Cations: The Effect of Surface Hydroxylation journal, March 2013

The Role of Interstitial Sites in the Ti3d Defect State in the Band Gap of Titania journal, June 2008

Molecular and Dissociative Adsorption of Water on (TiO 2 ) n Clusters, n = 1–4 journal, November 2015

"Special points for Brillouin-zone integrations"—a reply journal, August 1977

Structural Sensitivity in the Dissociation of Water on TiO 2 Single-Crystal Surfaces journal, January 1996

Intrinsic Diffusion of Hydrogen on Rutile TiO 2 (110) journal, July 2008

Composition, structure, and stability of the rutile TiO 2 ( 110 ) surface: Oxygen depletion, hydroxylation, hydrogen migration, and water adsorption journal, March 2009

First-principles study of the adsorption of sulfur on Pt(111): S core-level shifts and the nature of the Pt-S bond journal, March 2002

Formation and Splitting of Paired Hydroxyl Groups on Reduced TiO 2 ( 110 ) journal, February 2006

Atomic-Scale Surface Structures of TiO 2 (110) Determined by Scanning Tunneling Microscopy: A New Surface-Limited Phase of Titanium Oxide journal, September 1995

The surface science of titanium dioxide journal, January 2003

Imaging Water Dissociation on TiO 2 (110): Evidence for Inequivalent Geminate OH Groups journal, November 2006

Adsorption and dissociation of NH3 on clean and hydroxylated TiO2 rutile (110) surfaces: A computational study journal, November 2010

Multilayer water adsorption on rutile TiO2(110): A first-principles study journal, March 2003

Direct visualization of defect-mediated dissociation of water on TiO2(110) journal, February 2006

Steps on anatase TiO2(101) journal, July 2006

Origin of enhanced water adsorption at ⟨11¯0⟩ step edge on rutile TiO 2 (110) surface journal, September 2012

The Importance of Bulk Ti 3+ Defects in the Oxygen Chemistry on Titania Surfaces journal, May 2011

Adsorption of tripeptide RGD on rutile TiO2 nanotopography surface in aqueous solution journal, February 2010

Structure and dynamics of liquid water on rutile TiO 2 ( 110 ) journal, October 2010

Reaction Kinetics of Water Molecules with Oxygen Vacancies on Rutile TiO 2 (110) journal, September 2015

Mixed Dissociative and Molecular Adsorption of Water on the Rutile (110) Surface journal, January 1998

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Title: A DFT study of water adsorption on rutile TiO ₂ (110) surface: The effects of surface steps

Influence of Subsurface Defects on the Surface Reactivity of TiO ₂ : Water on Anatase (101)
journal, December 2009

Generalized Gradient Approximation Made Simple
journal, October 1996

Photoelectrochemical cells
journal, November 2001

Oxide Materials for Development of Integrated Gas Sensors—A Comprehensive Review
journal, July 2004

Structural and thermal parameters for rutile and anatase
journal, August 1991

Molecular dynamics simulations of collagen adsorption onto grooved rutile surface: The effects of groove width
journal, September 2014

Oxygen Vacancies as Active Sites for Water Dissociation on Rutile ${TiO}_{2} (110)$
journal, December 2001

An HREELS and TPD study of water on TiO2(110): the extent of molecular versus dissociative adsorption
journal, June 1996

Experimental evidence for mixed dissociative and molecular adsorption of water on a rutile ${TiO}_{2} (110)$ surface without oxygen vacancies
journal, December 2009

Reactivity of the Defective Rutile TiO ₂ (110) Surfaces with Two Bridging-Oxygen Vacancies: Water Molecule as a Probe
journal, August 2014

Role of steps in the reactivity of the anatase TiO2(101) surface
journal, July 2007

Atomistic Investigation of Poly(3-hexylthiophene) Adhesion on Nanostructured Titania
journal, February 2010

A systematic study of the surface energetics and structure of TiO2(110) by first-principles calculations
journal, August 1997

Molecular Understanding of Conformational Dynamics of a Fibronectin Module on Rutile (110) Surface
journal, October 2010

Adsorption of Arginine–Glycine–Aspartate Tripeptide onto Negatively Charged Rutile (110) Mediated by Cations: The Effect of Surface Hydroxylation
journal, March 2013

The Role of Interstitial Sites in the Ti3d Defect State in the Band Gap of Titania
journal, June 2008

Molecular and Dissociative Adsorption of Water on (TiO ₂ ) _n Clusters, n = 1–4
journal, November 2015

"Special points for Brillouin-zone integrations"—a reply
journal, August 1977

Structural Sensitivity in the Dissociation of Water on TiO ₂ Single-Crystal Surfaces
journal, January 1996

Intrinsic Diffusion of Hydrogen on Rutile TiO ₂ (110)
journal, July 2008

Composition, structure, and stability of the rutile ${TiO}_{2} (110)$ surface: Oxygen depletion, hydroxylation, hydrogen migration, and water adsorption
journal, March 2009

First-principles study of the adsorption of sulfur on Pt(111): S core-level shifts and the nature of the Pt-S bond
journal, March 2002

Formation and Splitting of Paired Hydroxyl Groups on Reduced ${TiO}_{2} (110)$
journal, February 2006

Atomic-Scale Surface Structures of TiO ₂ (110) Determined by Scanning Tunneling Microscopy: A New Surface-Limited Phase of Titanium Oxide
journal, September 1995

The surface science of titanium dioxide
journal, January 2003

Imaging Water Dissociation on TiO ₂ (110): Evidence for Inequivalent Geminate OH Groups
journal, November 2006

Adsorption and dissociation of NH3 on clean and hydroxylated TiO2 rutile (110) surfaces: A computational study
journal, November 2010

Multilayer water adsorption on rutile TiO2(110): A first-principles study
journal, March 2003

Direct visualization of defect-mediated dissociation of water on TiO2(110)
journal, February 2006

Steps on anatase TiO2(101)
journal, July 2006

Origin of enhanced water adsorption at ⟨11¯0⟩ step edge on rutile TiO ₂ (110) surface
journal, September 2012

The Importance of Bulk Ti ³⁺ Defects in the Oxygen Chemistry on Titania Surfaces
journal, May 2011

Adsorption of tripeptide RGD on rutile TiO2 nanotopography surface in aqueous solution
journal, February 2010

Structure and dynamics of liquid water on rutile ${TiO}_{2} (110)$
journal, October 2010

Reaction Kinetics of Water Molecules with Oxygen Vacancies on Rutile TiO ₂ (110)
journal, September 2015

Mixed Dissociative and Molecular Adsorption of Water on the Rutile (110) Surface
journal, January 1998

Oxygen vacancies on TiO2(110) and their interaction with H2O and O2: A combined high-resolution STM and DFT study
journal, December 2005

The SIESTA method for ab initio order- N materials simulation
journal, March 2002

CO ₂ adsorption on TiO ₂ (101) anatase: A dispersion-corrected density functional theory study
journal, September 2011

Role of Steps in the Dissociative Adsorption of Water on Rutile ${TiO}_{2} (110)$
journal, April 2013

Electric Double Layer at the Rutile (110) Surface. 1. Structure of Surfaces and Interfacial Water from Molecular Dynamics by Use of ab Initio Potentials
journal, August 2004

Orientation Dependence of the Isoelectric Point of TiO ₂ (Rutile) Surfaces
journal, November 2006

Effects of aqueous environment and surface defects on Arg-Gly-Asp peptide adsorption on titanium oxide surfaces investigated by molecular dynamics simulation
journal, December 2010

Steps on rutile TiO $_{2}$ (110): Active sites for water and methanol dissociation
journal, November 2011

Electric Double Layer at the Rutile (110) Surface. 4. Effect of Temperature and pH on the Adsorption and Dynamics of Ions
journal, October 2013

‘All-inclusive’ imaging of the rutile TiO ₂ (110) surface using NC-AFM
journal, November 2009

Reductive Hydrogenation of the Aqueous Rutile TiO 2 (110) Surface
journal, October 2015

Energy of Step Defects on the TiO ₂ Rutile (110) Surface: An ab initio DFT Methodology
journal, October 2013

Early adsorption of collagen on the reduced rutile (110) surface mediated by water: A molecular dynamics study
journal, October 2013

Light-induced amphiphilic surfaces
journal, July 1997

New Directions for Atomic Steps: Step Alignment by Grazing Incident Ion Beams on ${TiO}_{2} (110)$
journal, April 2009

Formation and Diffusion of Water Dimers on Rutile ${TiO}_{2} (110)$
journal, June 2009

Comment on “Structure and dynamics of liquid water on rutile TiO $_{2}$ (110)”
journal, April 2012

The energetics and structure of rutile TiO ₂ (110)
journal, April 2006

Surface and subsurface oxygen vacancies in anatase ${TiO}_{2}$ and differences with rutile
journal, March 2009