Oxygen adsorption on anatase TiO2 (101) and (001) surfaces from first principles

Wen Zeng; Tianmo Liu; Zhongchang Wang; Susumu Tsukimoto; Mitsuhiro Saito; Yuichi Ikuhara

doi:10.2320/matertrans.M2009317

Oxygen adsorption on anatase TiO₂ (101) and (001) surfaces from first principles

Wen Zeng, Tianmo Liu, Zhongchang Wang, Susumu Tsukimoto, Mitsuhiro Saito, Yuichi Ikuhara

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

77 Citations (Scopus)

Abstract

The structural, adsorptive, and electronic properties of oxygen adsorption on anatase TiO₂ are investigated by first-principles calculations with special focus on two experimentally confirmed surfaces. We find that compared with (101) surface, the (001) surface exhibits lower oxygen adsorption energy, reduced band gap, and larger charge transfer, thereby holding the potential for the improvement of sensitivity to reductive gases. Moreover, the (001) surface is found to be more active in oxygen adsorption. These findings render a careful synthesis of anatase TiO₂ crystals so as to form, to the largest extent, the (001) surface primarily important for further improving gas-sensing properties of TiO₂-based sensors.

Original language	English
Pages (from-to)	171-175
Number of pages	5
Journal	Materials Transactions
Volume	51
Issue number	1
DOIs	https://doi.org/10.2320/matertrans.M2009317
Publication status	Published - 2010 Jan

Keywords

Anatase tilania
Electronic structure
First principles
Oxygen adsorption

ASJC Scopus subject areas

Materials Science(all)
Condensed Matter Physics
Mechanics of Materials
Mechanical Engineering

Access to Document

10.2320/matertrans.M2009317

Cite this

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AU - Zeng, Wen

AU - Liu, Tianmo

AU - Wang, Zhongchang

AU - Tsukimoto, Susumu

AU - Saito, Mitsuhiro

AU - Ikuhara, Yuichi

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AB - The structural, adsorptive, and electronic properties of oxygen adsorption on anatase TiO2 are investigated by first-principles calculations with special focus on two experimentally confirmed surfaces. We find that compared with (101) surface, the (001) surface exhibits lower oxygen adsorption energy, reduced band gap, and larger charge transfer, thereby holding the potential for the improvement of sensitivity to reductive gases. Moreover, the (001) surface is found to be more active in oxygen adsorption. These findings render a careful synthesis of anatase TiO2 crystals so as to form, to the largest extent, the (001) surface primarily important for further improving gas-sensing properties of TiO2-based sensors.

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