The present study focuses on understanding of the principle of interaction of explosive molecule triacetonetriperoxide (TATP) with metal sensitized TiO₂ nanotube composite material through theoretical modeling. This effort has also been extended in developing a laboratory scale sensor set up to detect TATP based on comprehensive computational modeling outcome and subsequent experimentation. Sensing mechanism depends on the nature of metal, where the TATP interaction with metal functionalized TiO₂ prompts a change in conductivity of the sensor platform. Therefore, a metal with higher affinity towards TATP would enhance the conductance, thereby promoting the efficiency of the sensor platform. DFT methodology has been used to identify metal with high affinity to TATP. It was found that Co(2+) metal ion shows significantly higher affinity towards TATP, selected from an array of metal ions with different valency, from monovalent to tetravalent. The preliminary experimental data also suggests that Co(2+) ion detects TATP by inducing a change in conductivity of the sensor substrate.
Keywords: Computational Modeling; Explosive; Sensor; TATP; TiO(2) nanotube.
© 2013 Elsevier B.V. All rights reserved.