Electronic properties of AlVO4 for gas sensor applications

The binary oxide AlVO4 is being proposed as a new gas sensor material. An X-ray investigation, IR spectrum analysis, resistivity and a calculation of the electronic structure of this compound have been carried out in order to determine its structural, absorptive and sensor properties. The fragment [Al3V3O23]18– is the chain chosen to study the electronic properties of AlVO4 in the framework of the frontier orbital theory and the interaction between molecules has been described by the Molecular Electrostatic Potential (MEP). The vibration analysis and the simulated infrared spectrum (IR) were calculated for the unit [Al3V3O23]18– and a comparative analysis with the experimental spectrum of AlVO4 is also presented.