Application of TiO3 as Gas Sensor: Modeling Approach
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.
No Reference information available - sign in for access.
No Citation information available - sign in for access.
No Supplementary Data.
No Article Media
Document Type: Research Article
Publication date: August 1, 2014
More about this publication?
- The growing interest and activity in the field of sensor technologies requires a forum for rapid dissemination of important results: Sensor Letters is that forum. Sensor Letters offers scientists, engineers and medical experts timely, peer-reviewed research on sensor science and technology of the highest quality. Sensor Letters publish original rapid communications, full papers and timely state-of-the-art reviews encompassing the fundamental and applied research on sensor science and technology in all fields of science, engineering, and medicine. Highest priority will be given to short communications reporting important new scientific and technological findings.
- Editorial Board
- Information for Authors
- Subscribe to this Title
- Terms & Conditions
- Ingenta Connect is not responsible for the content or availability of external websites