Comparison of the effect of hydrogen incorporation and oxygen vacancies on the properties of anatase TiO2: electronics, optical absorption, and interaction with water

Jin, Hui, Wang, Lianzhou, Searles, Debra J. and Sun, Chenghua (2014) Comparison of the effect of hydrogen incorporation and oxygen vacancies on the properties of anatase TiO2: electronics, optical absorption, and interaction with water. Chinese Science Bulletin, 59 18: 2175-2180. doi:10.1007/s11434-014-0229-2


Author Jin, Hui
Wang, Lianzhou
Searles, Debra J.
Sun, Chenghua
Title Comparison of the effect of hydrogen incorporation and oxygen vacancies on the properties of anatase TiO2: electronics, optical absorption, and interaction with water
Journal name Chinese Science Bulletin   Check publisher's open access policy
ISSN 1001-6538
1861-9541
Publication date 2014-01-01
Year available 2014
Sub-type Article (original research)
DOI 10.1007/s11434-014-0229-2
Open Access Status Not Open Access
Volume 59
Issue 18
Start page 2175
End page 2180
Total pages 6
Place of publication Beijing, China
Publisher Science in China Press
Language eng
Abstract Hydrogenation has been recently developed as an approach to improve the visible-light response of titanium dioxide (TiO2); however, the effect of hydrogenation on the electronics and optical absorption of anatase TiO2 has been widely debated. In this work, the electronic structures and optical properties of hydrogenated TiO2 and its interaction with water have been studied using the density functional theory plus Hubbard model. A comparison of the effect of hydrogenation and introduction of oxygen vacancies (OVs) to TiO2 is presented. It is found that both hydrogenation and OVs can promote the absorption of visible light and strengthen the adsorption of water. Compared with OVs, hydrogen incorporation can lead to local distortion and even amorphous structures when it is heavily doped.
Formatted abstract
Hydrogenation has been recently developed as an approach to improve the visible-light response of titanium dioxide (TiO2); however, the effect of hydrogenation on the electronics and optical absorption of anatase TiO2 has been widely debated. In this work, the electronic structures and optical properties of hydrogenated TiO2 and its interaction with water have been studied using the density functional theory plus Hubbard model. A comparison of the effect of hydrogenation and introduction of oxygen vacancies (OVs) to TiO2 is presented. It is found that both hydrogenation and OVs can promote the absorption of visible light and strengthen the adsorption of water. Compared with OVs, hydrogen incorporation can lead to local distortion and even amorphous structures when it is heavily doped.
Keyword Titanium dioxide
Hydrogenation
Oxygen vacancy
Density functional theory
Photocatalysis
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ

 
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