Issue 7, 2012
From the journal:

Physical Chemistry Chemical Physics

Structure, reactivity, photoactivity and stability of Ti–O based materials: a theoretical comparison

Yun Wang,a   Tao Sun,a   Dongjiang Yang,a   Hongwei Liu,a   Haimin Zhang,a   Xiangdong Yaob  and  Huijun Zhao*a  

* Corresponding authors

a Centre for Clean Environment and Energy, and Griffith School of Environment, Griffith University, Gold Coast, QLD 4222, Australia
E-mail: h.zhao@griffith.edu.au

b Queensland Micro- and Nanotechnology Centre, Nathan Campus, Griffith University, QLD 4111, Australia

Abstract

Ti–O based materials have attracted great attention recently for their potential applications in clean energy generation and environment remediation. To screen Ti–O based materials for specific applications, the atomic-level understanding of the subtle discrepancy of their properties is of paramount importance. In this regard, the density functional theory computations have been performed to systematically compare the physicochemical properties of three selected Ti–O based materials: anatase titanium dioxides, sodium trititanates and sodium hexatitanates. Due to their structure discrepancy, sodium trititanates show the highest chemical reactivity. However, titanium dioxides are found to be the most photoactive materials. The reactivity and photoactivity of sodium hexatitanates fall between those of titanium dioxide and sodium trititanates. In the meantime, our energetic analysis also confirms that the thermal stabilities of Ti–O based materials are strongly dependent on the acid–base conditions. Titanium dioxides are preferred under acidic conditions, while titanates are more stable in basic solutions.

Graphical abstract: Structure, reactivity, photoactivity and stability of Ti–O based materials: a theoretical comparison

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Article information

DOI
https://doi.org/10.1039/C2CP23143C
Article type
Paper
Submitted
05 Oct 2011
Accepted
08 Dec 2011
First published
09 Dec 2011

Phys. Chem. Chem. Phys., 2012,14, 2333-2338

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Structure, reactivity, photoactivity and stability of Ti–O based materials: a theoretical comparison

Y. Wang, T. Sun, D. Yang, H. Liu, H. Zhang, X. Yao and H. Zhao, Phys. Chem. Chem. Phys., 2012, 14, 2333 DOI: 10.1039/C2CP23143C

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