Structure and Stability of Pristine and Carboxylate-Covered Anatase TiO2(001) in Aqueous Environment

Zeng, Gongyao; Wen, Bo; Selloni, Annabella

doi:10.1021/acs.jpcc.1c03623

Title: Structure and Stability of Pristine and Carboxylate-Covered Anatase TiO₂(001) in Aqueous Environment

Abstract

The interactions of carboxylic acids and water with TiO₂ surfaces are important in applications ranging from solar cells to biomedical devices. Here we focus on the aqueous interface with the minority (001) surface of anatase TiO₂ (A-001) and the behavior of adsorbed formic and acetic acid monolayers at this interface. We investigated the structure and stability of the pristine reconstructed and formic/acetic acid covered A-001 surfaces in contact with water using density functional theory (DFT) calculations and ab initio molecular dynamics (AIMD) simulations. The (1 × 4) reconstruction of the pristine surface is found to be stable in aqueous environment, within the time scale of our simulation. Here, carboxylic acids adsorb in deprotonated bidentate (BD) form on A-001, with the dissociated proton transferred to a surface oxygen to form a bridging hydroxyl. Of the two possible configurations, BD bridging and BD straddling, of the adsorbed species, the latter is found to rapidly transform to a monodentate structure during our simulations. Further investigation of mixed acetate–formate monolayers on A-001 in water indicates that also BD bridging species can become unstable at the boundaries between formate and acetate-covered regions, transforming to a monodentate form that does not prevent water adsorption on themore » TiO₂ surface.« less

Authors:

Zeng, Gongyao ^[1]; Wen, Bo ^[2];

^[1]

Princeton Univ., NJ (United States)
Princeton Univ., NJ (United States); Henan Univ., Kaifeng (China)

Publication Date:: Thu Jul 15 00:00:00 EDT 2021

Research Org.:: Princeton Univ., NJ (United States)

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

OSTI Identifier:: 1838125

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

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Physical Chemistry. C

Additional Journal Information:: Journal Volume: 125; Journal Issue: 29; Journal ID: ISSN 1932-7447

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Organic acids; Adsorption; Monolayers; Chemical structure; Ab initio molecular dynamics

Citation Formats


                    Zeng, Gongyao, Wen, Bo, and Selloni, Annabella. Structure and Stability of Pristine and Carboxylate-Covered Anatase TiO2(001) in Aqueous Environment.  United States: N. p., 2021. 
Web.  doi:10.1021/acs.jpcc.1c03623.

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                    Zeng, Gongyao, Wen, Bo, & Selloni, Annabella. Structure and Stability of Pristine and Carboxylate-Covered Anatase TiO2(001) in Aqueous Environment.  United States.  https://doi.org/10.1021/acs.jpcc.1c03623

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                    Zeng, Gongyao, Wen, Bo, and Selloni, Annabella. Thu .  
"Structure and Stability of Pristine and Carboxylate-Covered Anatase TiO2(001) in Aqueous Environment".  United States.  https://doi.org/10.1021/acs.jpcc.1c03623.  https://www.osti.gov/servlets/purl/1838125.

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@article{osti_1838125,

  title        = {Structure and Stability of Pristine and Carboxylate-Covered Anatase TiO2(001) in Aqueous Environment},

  author       = {Zeng, Gongyao and Wen, Bo and Selloni, Annabella},

  abstractNote = {The interactions of carboxylic acids and water with TiO2 surfaces are important in applications ranging from solar cells to biomedical devices. Here we focus on the aqueous interface with the minority (001) surface of anatase TiO2 (A-001) and the behavior of adsorbed formic and acetic acid monolayers at this interface. We investigated the structure and stability of the pristine reconstructed and formic/acetic acid covered A-001 surfaces in contact with water using density functional theory (DFT) calculations and ab initio molecular dynamics (AIMD) simulations. The (1 × 4) reconstruction of the pristine surface is found to be stable in aqueous environment, within the time scale of our simulation. Here, carboxylic acids adsorb in deprotonated bidentate (BD) form on A-001, with the dissociated proton transferred to a surface oxygen to form a bridging hydroxyl. Of the two possible configurations, BD bridging and BD straddling, of the adsorbed species, the latter is found to rapidly transform to a monodentate structure during our simulations. Further investigation of mixed acetate–formate monolayers on A-001 in water indicates that also BD bridging species can become unstable at the boundaries between formate and acetate-covered regions, transforming to a monodentate form that does not prevent water adsorption on the TiO2 surface.},

  doi          = {10.1021/acs.jpcc.1c03623},

  journal      = {Journal of Physical Chemistry. C},

  number       = 29,

  volume       = 125,

  place        = {United States},

  year         = {Thu Jul 15 00:00:00 EDT 2021},

  month        = {Thu Jul 15 00:00:00 EDT 2021}

}

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Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
DOI: 10.1103/PhysRevLett.77.3865

Ab initio theory and modeling of water
journal, September 2017

Chen, Mohan; Ko, Hsin-Yu; Remsing, Richard C.
Proceedings of the National Academy of Sciences, Vol. 114, Issue 41
DOI: 10.1073/pnas.1712499114

A molecular dynamics method for simulations in the canonical ensemble
journal, June 1984

Nosé, Shūichi
Molecular Physics, Vol. 52, Issue 2
DOI: 10.1080/00268978400101201

Nosé–Hoover chains: The canonical ensemble via continuous dynamics
journal, August 1992

Martyna, Glenn J.; Klein, Michael L.; Tuckerman, Mark
The Journal of Chemical Physics, Vol. 97, Issue 4
DOI: 10.1063/1.463940

Linkers for anchoring sensitizers to semiconductor nanoparticles
journal, July 2004

Galoppini, Elena
Coordination Chemistry Reviews, Vol. 248, Issue 13-14
DOI: 10.1016/j.ccr.2004.03.016

Chemisorbed and Physisorbed Water at the TiO ₂ /Water Interface
journal, May 2017

Hosseinpour, Saman; Tang, Fujie; Wang, Fenglong
The Journal of Physical Chemistry Letters, Vol. 8, Issue 10
DOI: 10.1021/acs.jpclett.7b00564

Stress-Driven Reconstruction of an Oxide Surface: The Anatase ${TiO}_{2} (001) - (1 \times 4)$ Surface
journal, December 2001

Lazzeri, Michele; Selloni, Annabella
Physical Review Letters, Vol. 87, Issue 26
DOI: 10.1103/PhysRevLett.87.266105

Dye-Sensitized Solar Cells
journal, November 2010

Hagfeldt, Anders; Boschloo, Gerrit; Sun, Licheng
Chemical Reviews, Vol. 110, Issue 11
DOI: 10.1021/cr900356p

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
DOI: 10.1088/0953-8984/21/39/395502

Structure, Polarization, and Sum Frequency Generation Spectrum of Interfacial Water on Anatase TiO 2
journal, November 2018

Calegari Andrade, Marcos F.; Ko, Hsin-Yu; Car, Roberto
The Journal of Physical Chemistry Letters, Vol. 9, Issue 23
DOI: 10.1021/acs.jpclett.8b03103

Effect of Water Adsorption on the Interfacial Structure and Band Edge Alignment of Anatase TiO ₂ (001)/Water by First-Principles Molecular Dynamics
journal, October 2018

Han, Fengshuang; Zhou, Zhaohui; Huang, Zhenxiong
The Journal of Physical Chemistry C, Vol. 122, Issue 47
DOI: 10.1021/acs.jpcc.8b09191

Real-Time Observation of Reconstruction Dynamics on TiO ₂ (001) Surface under Oxygen via an Environmental Transmission Electron Microscope
journal, December 2015

Yuan, Wentao; Wang, Yong; Li, Hengbo
Nano Letters, Vol. 16, Issue 1
DOI: 10.1021/acs.nanolett.5b03277

Surface Structure and Reactivity of Anatase TiO ₂ Crystals with Dominant {001} Facets
journal, March 2013

Selçuk, Sencer; Selloni, Annabella
The Journal of Physical Chemistry C, Vol. 117, Issue 12
DOI: 10.1021/jp402100v

High-affinity adsorption leads to molecularly ordered interfaces on TiO 2 in air and solution
journal, August 2018

Balajka, Jan; Hines, Melissa A.; DeBenedetti, William J. I.
Science, Vol. 361, Issue 6404
DOI: 10.1126/science.aat6752

Facet-dependent trapping and dynamics of excess electrons at anatase TiO2 surfaces and aqueous interfaces
journal, June 2016

Selcuk, Sencer; Selloni, Annabella
Nature Materials, Vol. 15, Issue 10
DOI: 10.1038/nmat4672

Bio-Inspired Titanium Dioxide Materials with Special Wettability and Their Applications
journal, May 2014

Liu, Kesong; Cao, Moyuan; Fujishima, Akira
Chemical Reviews, Vol. 114, Issue 19
DOI: 10.1021/cr4006796

TiO2 photocatalysis and related surface phenomena
journal, December 2008

Fujishima, A.; Zhang, X.; Tryk, D.
Surface Science Reports, Vol. 63, Issue 12
DOI: 10.1016/j.surfrep.2008.10.001

Surface Adsorption and Photochemistry of Gas-Phase Formic Acid on TiO ₂ Nanoparticles: The Role of Adsorbed Water in Surface Coordination, Adsorption Kinetics, and Rate of Photoproduct Formation
journal, October 2014

Nanayakkara, Charith E.; Dillon, James K.; Grassian, Vicki H.
The Journal of Physical Chemistry C, Vol. 118, Issue 44
DOI: 10.1021/jp507551y

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
journal, February 2009

Tkatchenko, Alexandre; Scheffler, Matthias
Physical Review Letters, Vol. 102, Issue 7
DOI: 10.1103/PhysRevLett.102.073005

Optimized norm-conserving Vanderbilt pseudopotentials
journal, August 2013

Hamann, D. R.
Physical Review B, Vol. 88, Issue 8
DOI: 10.1103/PhysRevB.88.085117

First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications
journal, March 2017

Hermann, Jan; DiStasio, Robert A.; Tkatchenko, Alexandre
Chemical Reviews, Vol. 117, Issue 6
DOI: 10.1021/acs.chemrev.6b00446

The interaction of water with solid surfaces: fundamental aspects revisited
journal, May 2002

Henderson, M.
Surface Science Reports, Vol. 46, Issue 1-8
DOI: 10.1016/S0167-5729(01)00020-6

Enhanced Photocatalytic CO ₂ -Reduction Activity of Anatase TiO ₂ by Coexposed {001} and {101} Facets
journal, June 2014

Yu, Jiaguo; Low, Jingxiang; Xiao, Wei
Journal of the American Chemical Society, Vol. 136, Issue 25
DOI: 10.1021/ja5044787

Water at Interfaces
journal, April 2016

Björneholm, Olle; Hansen, Martin H.; Hodgson, Andrew
Chemical Reviews, Vol. 116, Issue 13
DOI: 10.1021/acs.chemrev.6b00045

Canonical dynamics: Equilibrium phase-space distributions
journal, March 1985

Hoover, William G.
Physical Review A, Vol. 31, Issue 3
DOI: 10.1103/PhysRevA.31.1695

Water Dissociation and Hydroxyl Ordering on Anatase ${TiO}_{2} (001) − (1 \times 4)$
journal, November 2018

Beinik, Igor; Bruix, Albert; Li, Zheshen
Physical Review Letters, Vol. 121, Issue 20
DOI: 10.1103/PhysRevLett.121.206003

Structural, electronic, and dynamical properties of liquid water by ab initio molecular dynamics based on SCAN functional within the canonical ensemble
journal, April 2018

Zheng, Lixin; Chen, Mohan; Sun, Zhaoru
The Journal of Chemical Physics, Vol. 148, Issue 16
DOI: 10.1063/1.5023611

Density Functional Theory Study of Formic Acid Adsorption on Anatase TiO ₂ (001): Geometries, Energetics, and Effects of Coverage, Hydration, and Reconstruction
journal, February 2006

Gong, Xue-Qing; Selloni, Annabella; Vittadini, Andrea
The Journal of Physical Chemistry B, Vol. 110, Issue 6
DOI: 10.1021/jp056572t

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
journal, April 1990

Vanderbilt, David
Physical Review B, Vol. 41, Issue 11, p. 7892-7895
DOI: 10.1103/PhysRevB.41.7892

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

Rajh, Tijana; Dimitrijevic, Nada M.; Bissonnette, Marc
Chemical Reviews, Vol. 114, Issue 19
DOI: 10.1021/cr500029g

Titanium Dioxide Photocatalysis in Atmospheric Chemistry
journal, September 2012

Chen, Haihan; Nanayakkara, Charith E.; Grassian, Vicki H.
Chemical Reviews, Vol. 112, Issue 11
DOI: 10.1021/cr3002092

Visualizing H ₂ O molecules reacting at TiO ₂ active sites with transmission electron microscopy
journal, January 2020

Yuan, Wentao; Zhu, Beien; Li, Xiao-Yan
Science, Vol. 367, Issue 6476
DOI: 10.1126/science.aay2474

Comparative Study of Acetic Acid, Methanol, and Water Adsorbed on Anatase TiO ₂ Probed by Sum Frequency Generation Spectroscopy
journal, July 2005

Wang, Chuan-yi; Groenzin, Henning; Shultz, Mary Jane
Journal of the American Chemical Society, Vol. 127, Issue 27
DOI: 10.1021/ja051996m

The surface science of titanium dioxide
journal, January 2003

Diebold, Ulrike
Surface Science Reports, Vol. 48, Issue 5-8
DOI: 10.1016/S0167-5729(02)00100-0

Distinct behavior of localized and delocalized carriers in anatase ${TiO}_{2}$ (001) during reaction with $O_{2}$
journal, February 2020

Bigi, Chiara; Tang, Zhenkun; Pierantozzi, Gian Marco
Physical Review Materials, Vol. 4, Issue 2
DOI: 10.1103/PhysRevMaterials.4.025801

Light-induced amphiphilic surfaces
journal, July 1997

Wang, Rong; Hashimoto, Kazuhito; Fujishima, Akira
Nature, Vol. 388, Issue 6641
DOI: 10.1038/41233

Unified Approach for Molecular Dynamics and Density-Functional Theory
journal, November 1985

Car, R.; Parrinello, M.
Physical Review Letters, Vol. 55, Issue 22
DOI: 10.1103/PhysRevLett.55.2471

Water Dissociates at the Aqueous Interface with Reduced Anatase TiO ₂ (101)
journal, May 2018

Nadeem, Immad M.; Treacy, Jon P. W.; Selcuk, Sencer
The Journal of Physical Chemistry Letters, Vol. 9, Issue 11
DOI: 10.1021/acs.jpclett.8b01182

Photoinduced Superhydrophilicity of Anatase TiO ₂ Surface Uncovered by First-Principles Molecular Dynamics
journal, August 2020

Han, Fengshuang; Zhu, Liya; Huang, Zhenxiong
The Journal of Physical Chemistry Letters, Vol. 11, Issue 18
DOI: 10.1021/acs.jpclett.0c02219

Atomic-Scale Understanding of Catalyst Activation: Carboxylic Acid Solutions, but Not the Acid Itself, Increase the Reactivity of Anatase (001) Faceted Nanocatalysts
journal, February 2018

DeBenedetti, William J. I.; Skibinski, Erik S.; Jing, Dapeng
The Journal of Physical Chemistry C, Vol. 122, Issue 8
DOI: 10.1021/acs.jpcc.7b11054

Anchoring groups for photocatalytic water oxidation on metal oxide surfaces
journal, January 2017

Materna, Kelly L.; Crabtree, Robert H.; Brudvig, Gary W.
Chemical Society Reviews, Vol. 46, Issue 20
DOI: 10.1039/C7CS00314E

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010

Grimme, Stefan; Antony, Jens; Ehrlich, Stephan
The Journal of Chemical Physics, Vol. 132, Issue 15
DOI: 10.1063/1.3382344

Strongly Constrained and Appropriately Normed Semilocal Density Functional
journal, July 2015

Sun, Jianwei; Ruzsinszky, Adrienn; Perdew, John P.
Physical Review Letters, Vol. 115, Issue 3
DOI: 10.1103/PhysRevLett.115.036402

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Title: Structure and Stability of Pristine and Carboxylate-Covered Anatase TiO2(001) in Aqueous Environment

Abstract

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

Ab initio theory and modeling of water journal, September 2017

A molecular dynamics method for simulations in the canonical ensemble journal, June 1984

Nosé–Hoover chains: The canonical ensemble via continuous dynamics journal, August 1992

Linkers for anchoring sensitizers to semiconductor nanoparticles journal, July 2004

Chemisorbed and Physisorbed Water at the TiO 2 /Water Interface journal, May 2017

Stress-Driven Reconstruction of an Oxide Surface: The Anatase TiO 2 ( 001 ) − ( 1 × 4 ) Surface journal, December 2001

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QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials journal, September 2009

Structure, Polarization, and Sum Frequency Generation Spectrum of Interfacial Water on Anatase TiO 2 journal, November 2018

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Real-Time Observation of Reconstruction Dynamics on TiO 2 (001) Surface under Oxygen via an Environmental Transmission Electron Microscope journal, December 2015

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Density Functional Theory Study of Formic Acid Adsorption on Anatase TiO 2 (001): Geometries, Energetics, and Effects of Coverage, Hydration, and Reconstruction journal, February 2006

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Unified Approach for Molecular Dynamics and Density-Functional Theory journal, November 1985

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Title: Structure and Stability of Pristine and Carboxylate-Covered Anatase TiO₂(001) in Aqueous Environment

Generalized Gradient Approximation Made Simple
journal, October 1996

Ab initio theory and modeling of water
journal, September 2017

A molecular dynamics method for simulations in the canonical ensemble
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Nosé–Hoover chains: The canonical ensemble via continuous dynamics
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Linkers for anchoring sensitizers to semiconductor nanoparticles
journal, July 2004

Chemisorbed and Physisorbed Water at the TiO ₂ /Water Interface
journal, May 2017

Stress-Driven Reconstruction of an Oxide Surface: The Anatase ${TiO}_{2} (001) - (1 \times 4)$ Surface
journal, December 2001

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QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

Structure, Polarization, and Sum Frequency Generation Spectrum of Interfacial Water on Anatase TiO 2
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journal, August 2018

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Bio-Inspired Titanium Dioxide Materials with Special Wettability and Their Applications
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Surface Adsorption and Photochemistry of Gas-Phase Formic Acid on TiO ₂ Nanoparticles: The Role of Adsorbed Water in Surface Coordination, Adsorption Kinetics, and Rate of Photoproduct Formation
journal, October 2014

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
journal, February 2009

Optimized norm-conserving Vanderbilt pseudopotentials
journal, August 2013

First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications
journal, March 2017

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journal, May 2002

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journal, June 2014

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journal, April 2016

Canonical dynamics: Equilibrium phase-space distributions
journal, March 1985

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journal, November 2018

Structural, electronic, and dynamical properties of liquid water by ab initio molecular dynamics based on SCAN functional within the canonical ensemble
journal, April 2018

Density Functional Theory Study of Formic Acid Adsorption on Anatase TiO ₂ (001): Geometries, Energetics, and Effects of Coverage, Hydration, and Reconstruction
journal, February 2006

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
journal, April 1990

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journal, May 2014

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journal, September 2012

Visualizing H ₂ O molecules reacting at TiO ₂ active sites with transmission electron microscopy
journal, January 2020

Comparative Study of Acetic Acid, Methanol, and Water Adsorbed on Anatase TiO ₂ Probed by Sum Frequency Generation Spectroscopy
journal, July 2005

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journal, January 2003

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journal, February 2020

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journal, July 1997

Unified Approach for Molecular Dynamics and Density-Functional Theory
journal, November 1985

Water Dissociates at the Aqueous Interface with Reduced Anatase TiO ₂ (101)
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journal, February 2018

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journal, January 2017

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010

Strongly Constrained and Appropriately Normed Semilocal Density Functional
journal, July 2015