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Application of TiO3 as Gas Sensor: Modeling Approach

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TiO3 is an important structure acting as sensor together with the help of some metal and/or metal oxides. The present computational work presents the applications of TiO3 as sensor for halides. Accordingly, semiemperical calculations at PM5 level as well as D-Gauss at B88LYP/DZVP level were utilized to calculate both physical and thermal parameters of TiO3 and TiO3 interacted with two halide atoms namely TiO3-2X (where X = F, Cl, Br and I) respectively. Results indicate that TiO3 could interact through hydrogen bonding forming complex with the studied halides, also there are physical interaction between TiO3 and halides. In this case, halides prefer to form weak interaction than complex with TiO3 surface through oxygen with lower energy and higher reactivity. This finding indicates that TiO3 could be used as a sensor for halides.
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Keywords: B88LYP/DZVP; GAS SENSOR; HALIDES; MOLECULAR MODELING; PM5; TIO3

Document Type: Research Article

Publication date: August 1, 2014

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