Formation of New Phases to Improve the Visible-Light Photocatalytic Activity of Tio2 (B) Via Introducing Alien Elements

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• 作者：Bai-Hai LiYun Lin ; Jian-Lin Wang ; Xue Zhang ; Yun-Rui Wang ; Yu Jiang ; Ting-Shuai Li ; Li-Min Liu ; Liang ChenWan-Li Zhang ; Yan-Rong Li
• 刊名：Journal of Physical Chemistry C
• 出版年：2017
• 出版时间：January 12, 2017
• 年：2017
• 卷：121
• 期：1
• 页码：52-59
• 全文大小：515K
• ISSN：1932-7455

文摘

Designing highly efficient photocatalysts using first-principles calculations is an urgent challenge. In this work, the potential structures of doped bronze TiO₂ were systematically designed and screened using cluster expansion (CE) and first-principles calculations. The ordered TiPtO₄ phase, which can be fabricated by substituting the Ti cations in bronze TiO₂ with Pt, is predicted to be a promising visible light responsive photocatalyst with excellent thermodynamic stability. Further calculations suggest that TiPtO₄ is a semiconductor with a suitable band gap (1.96 eV) for the absorption of visible light and appropriate band edge positions relative to the redox potential of water splitting. This work not only reports a potential highly efficient material for photocatalysis but also sheds light on the design and rationalization of this new photocatalyst using first-principles calculations.