Local Structure of V Dopants in TiO2 Nanoparticles: X-ray Absorption Spectroscopy, Including Ab-Initio and Full Potential Simulations

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• 作者：Giacomo Rossi ; Marco Calizzi ; Valeria Di Cintio ; Sotirios Magkos ; Lucia Amidani ; Luca Pasquini ; Federico Boscherini
• 刊名：Journal of Physical Chemistry C
• 出版年：2016
• 出版时间：April 14, 2016
• 年：2016
• 卷：120
• 期：14
• 页码：7457-7466
• 全文大小：472K
• 年卷期：0
• ISSN：1932-7455

文摘

Doping with transition metals is an effective method to enhance visible-light absorption in TiO₂ nanoparticles and to improve the efficiency of many photocatalytic processes under solar radiation. A determination of the incorporation site of the dopant and an understanding of the local bonding arrangement and electronic structure is a necessary step for knowledge-based materials design. In this paper, we report an in-depth X-ray absorption spectroscopy study of V dopants in TiO₂ nanoparticles deposited by gas-phase condensation with a local structure similar to anatase, rutile, or intermediate. The combination of K- and L-edge spectra in the pre-edge, edge, and extended energy regions with full potential ab initio spectral simulations shows that V ions occupy substitutional cationic sites in the TiO₂ structure, irrespective of whether it is similar to rutile, anatase, or mixed.