Interaction of water with the fluorine-covered anatase TiO2 (001) surface

Chenghua Sun; Annabella Selloni; Aijun Du; Sean C. Smith

doi:10.1021/jp204900g

Interaction of water with the fluorine-covered anatase TiO₂ (001) surface

Chenghua Sun, Annabella Selloni, Aijun Du, Sean C. Smith

Research output: Contribution to journal › Article › peer-review

22 Scopus citations

Abstract

The interaction of water with the fluorine-covered (001) surface of anatase titanium dioxide (TiO₂) has been studied within the framework of density functional theory (DFT). Our results show that water dissociation is unfavorable due to repulsive interactions between surface fluorine and oxygen. We also found that the reaction of hydrofluoric acid with a surface hydroxyl group to form a surface Ti-F bond is exothermic, while the removal of fluorine from the surface needs additional energy of about half an eV. Therefore, water molecules are predicted to remain intact at the interface with the F-terminated anatase (001).

Original language	English (US)
Pages (from-to)	17092-17096
Number of pages	5
Journal	Journal of Physical Chemistry C
Volume	115
Issue number	34
DOIs	https://doi.org/10.1021/jp204900g
State	Published - Sep 1 2011

All Science Journal Classification (ASJC) codes

Electronic, Optical and Magnetic Materials
General Energy
Physical and Theoretical Chemistry
Surfaces, Coatings and Films

Access to Document

10.1021/jp204900g

Cite this

@article{3a74c74dd1614654947a8b835703f989,

title = "Interaction of water with the fluorine-covered anatase TiO2 (001) surface",

abstract = "The interaction of water with the fluorine-covered (001) surface of anatase titanium dioxide (TiO2) has been studied within the framework of density functional theory (DFT). Our results show that water dissociation is unfavorable due to repulsive interactions between surface fluorine and oxygen. We also found that the reaction of hydrofluoric acid with a surface hydroxyl group to form a surface Ti-F bond is exothermic, while the removal of fluorine from the surface needs additional energy of about half an eV. Therefore, water molecules are predicted to remain intact at the interface with the F-terminated anatase (001).",

author = "Chenghua Sun and Annabella Selloni and Aijun Du and Smith, {Sean C.}",

year = "2011",

month = sep,

day = "1",

doi = "10.1021/jp204900g",

language = "English (US)",

volume = "115",

pages = "17092--17096",

journal = "Journal of Physical Chemistry C",

issn = "1932-7447",

publisher = "American Chemical Society",

number = "34",

}

TY - JOUR

T1 - Interaction of water with the fluorine-covered anatase TiO2 (001) surface

AU - Sun, Chenghua

AU - Selloni, Annabella

AU - Du, Aijun

AU - Smith, Sean C.

PY - 2011/9/1

Y1 - 2011/9/1

N2 - The interaction of water with the fluorine-covered (001) surface of anatase titanium dioxide (TiO2) has been studied within the framework of density functional theory (DFT). Our results show that water dissociation is unfavorable due to repulsive interactions between surface fluorine and oxygen. We also found that the reaction of hydrofluoric acid with a surface hydroxyl group to form a surface Ti-F bond is exothermic, while the removal of fluorine from the surface needs additional energy of about half an eV. Therefore, water molecules are predicted to remain intact at the interface with the F-terminated anatase (001).

AB - The interaction of water with the fluorine-covered (001) surface of anatase titanium dioxide (TiO2) has been studied within the framework of density functional theory (DFT). Our results show that water dissociation is unfavorable due to repulsive interactions between surface fluorine and oxygen. We also found that the reaction of hydrofluoric acid with a surface hydroxyl group to form a surface Ti-F bond is exothermic, while the removal of fluorine from the surface needs additional energy of about half an eV. Therefore, water molecules are predicted to remain intact at the interface with the F-terminated anatase (001).

UR - http://www.scopus.com/inward/record.url?scp=80052159956&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=80052159956&partnerID=8YFLogxK

U2 - 10.1021/jp204900g

DO - 10.1021/jp204900g

M3 - Article

AN - SCOPUS:80052159956

SN - 1932-7447

VL - 115

SP - 17092

EP - 17096

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

IS - 34

ER -

Interaction of water with the fluorine-covered anatase TiO₂ (001) surface

Abstract

All Science Journal Classification (ASJC) codes

Access to Document

Other files and links

Fingerprint

Cite this