期刊
MATERIALS TRANSACTIONS
卷 51, 期 1, 页码 171-175出版社
JAPAN INST METALS & MATERIALS
DOI: 10.2320/matertrans.M2009317
关键词
anatase titania; oxygen adsorption; first principles; electronic structure
资金
- MEXT of Japan [474]
- National 973 Major Project of China [2007CB613700]
- Chinese Scholarship Council (CSC) [LJC20093012]
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 hand 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. [doi:10.2320/matertrans.M2009317]
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