Room-Temperature Reactions for Self-Cleaning Molecular Nanosensors

New sensing techniques for detecting molecules, especially self-cleaning sensors, are in demand. Here we describe a room-temperature process in which a nanostructured substrate catalyzes the reaction of a target molecule with atmospheric oxygen and the reaction energy is absorbed by the substrate, where it can in principle be detected. Specifically, we report first-principles calculations describing a reaction between 2,4-dinitrotoluene (DNT) and atmospheric O-2 catalyzed by Fe-porphyrin at room temperature, incorporating an oxygen into the methyl group of DNT and releasing 1.9 eV per reaction. The atomic oxygen left on the Fe site can be removed by reacting with another DNT molecule, restoring the Fe catalyst.