Different reactivities of TiO2 polymorphs: comparative DFT calculations of water and formic acid adsorption at anatase and brookite TiO2 surfaces

Wei Kun Li; Xue Qing Gong; Guanzhong Lu; Annabella Selloni

doi:10.1021/jp802335h

Different reactivities of TiO₂ polymorphs: comparative DFT calculations of water and formic acid adsorption at anatase and brookite TiO₂ surfaces

Wei Kun Li, Xue Qing Gong, Guanzhong Lu, Annabella Selloni

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

107 Scopus citations

Abstract

Density functional theory calculations have been performed to determine the relationship between structures and reactivity of anatase and brookite TiO ₂ surfaces. Brookite TiO₂(210) has the same structural building block of anatase TiO₂(101), but interatomic distances are slightly shorter and the blocks are arranged in a different way. Our calculations show that these differences significantly change the reactivity toward adsorption of various molecules, and most importantly, generate highly active sites at the junction between different structural units on brookite TiO₂(210). These results suggest that brookite TiO₂(210) would exhibit distinct activity, which may be useful in catalytic and photocatalytic applications.

Original language	English (US)
Pages (from-to)	6594-6596
Number of pages	3
Journal	Journal of Physical Chemistry C
Volume	112
Issue number	17
DOIs	https://doi.org/10.1021/jp802335h
State	Published - May 1 2008

All Science Journal Classification (ASJC) codes

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

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abstract = "Density functional theory calculations have been performed to determine the relationship between structures and reactivity of anatase and brookite TiO 2 surfaces. Brookite TiO2(210) has the same structural building block of anatase TiO2(101), but interatomic distances are slightly shorter and the blocks are arranged in a different way. Our calculations show that these differences significantly change the reactivity toward adsorption of various molecules, and most importantly, generate highly active sites at the junction between different structural units on brookite TiO2(210). These results suggest that brookite TiO2(210) would exhibit distinct activity, which may be useful in catalytic and photocatalytic applications.",

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T2 - comparative DFT calculations of water and formic acid adsorption at anatase and brookite TiO2 surfaces

AU - Li, Wei Kun

AU - Gong, Xue Qing

AU - Lu, Guanzhong

AU - Selloni, Annabella

PY - 2008/5/1

Y1 - 2008/5/1

N2 - Density functional theory calculations have been performed to determine the relationship between structures and reactivity of anatase and brookite TiO 2 surfaces. Brookite TiO2(210) has the same structural building block of anatase TiO2(101), but interatomic distances are slightly shorter and the blocks are arranged in a different way. Our calculations show that these differences significantly change the reactivity toward adsorption of various molecules, and most importantly, generate highly active sites at the junction between different structural units on brookite TiO2(210). These results suggest that brookite TiO2(210) would exhibit distinct activity, which may be useful in catalytic and photocatalytic applications.

AB - Density functional theory calculations have been performed to determine the relationship between structures and reactivity of anatase and brookite TiO 2 surfaces. Brookite TiO2(210) has the same structural building block of anatase TiO2(101), but interatomic distances are slightly shorter and the blocks are arranged in a different way. Our calculations show that these differences significantly change the reactivity toward adsorption of various molecules, and most importantly, generate highly active sites at the junction between different structural units on brookite TiO2(210). These results suggest that brookite TiO2(210) would exhibit distinct activity, which may be useful in catalytic and photocatalytic applications.

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Different reactivities of TiO₂ polymorphs: comparative DFT calculations of water and formic acid adsorption at anatase and brookite TiO₂ surfaces

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