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

文献情報

出版日 2011-12-09

DOI 10.1039/C2CP23143C

インパクトファクター 3.676

著者

Yun Wang, Tao Sun, Dongjiang Yang, Hongwei Liu, Haimin Zhang, Xiangdong Yao, Huijun Zhao

原文を見る

要旨

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.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.