Conference proceeding
The influence of surface reconstruction and C-impurities on photocatalytic water dissociation by TiO2
MATERIALS AND TECHNOLOGY FOR HYDROGEN ECONOMY, Vol.801, pp.205-210
MATERIALS RESEARCH SOCIETY SYMPOSIUM PROCEEDINGS
01 Jan 2004
Featured in Collection : UN Sustainable Development Goals @ Drexel
Abstract
TiO2 is well known as a prototype photocatalyst for water dissociation. To understand the mechanism of its photocatalytic water dissociation we performed first-principles calculations. We find that the surface of the catalytically favorable (TiO) termination is very different from the physically favorable (oxygen) termination. The calculated surface energy of the catalytically favorable (TiO) termination is about 10 times larger than that of the physically favorable (oxygen) termination. Analysis of the surface band structure suggests that while O-vacancies are intrinsic active sites for water dissociation into H-2 and O-2 gas, they are not essential for photocatalytic water dissociation. We also find that carbon impurities decrease the band-gap of TiO2, in agreement with previously reported experimental results. Moreover, we identify the origin of the arcane "double band gap" in carbon doped TiO2. The two onsets seen in the photoabsorption spectrum result from excitations from two of three C p-states within the band gap, not from domains of different composition.
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Details
- Title
- The influence of surface reconstruction and C-impurities on photocatalytic water dissociation by TiO2
- Creators
- X L NieK Sohlberg
- Contributors
- G A Nazri (Editor)M Nazri (Editor)R Young (Editor)P Chen (Editor)
- Publication Details
- MATERIALS AND TECHNOLOGY FOR HYDROGEN ECONOMY, Vol.801, pp.205-210
- Series
- MATERIALS RESEARCH SOCIETY SYMPOSIUM PROCEEDINGS
- Publisher
- MATERIALS RESEARCH SOCIETY
- Number of pages
- 6
- Resource Type
- Conference proceeding
- Language
- English
- Academic Unit
- Chemistry
- Identifiers
- 991019170453504721
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- Energy & Fuels
- Materials Science, Multidisciplinary