First principles calculations at the DFT level were used for the study of the structures of W8O12H16 and W8O36H24 crystals as a gas sensors for NOx(x=1,2). The geometries were optimized at the B3LYP and X3LYP method.All the calculations have been carried out using the GAUSSIAN 09 package using LANL2DZ basis set.Considering the interaction energies, it has been suggested that W8O12H16 is the best candidate from the surfaces analysis point of view.According to hardness analysis and electrochemical potentials calculations, it has been concluded that the nano-crystalls band gap decreases after adsorption.

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