For NO adsorption on the surface three paths were proposed and energetically investigated. The results indicate that NO prefers to bond at the one fold on-top surface site with a tilted geometry. In this work, we have shown that a NO molecule prefers to be absorbed from the nitrogen head (N-surface) to the tungsten oxidenanocrystal surface. The activation energy for the rate determining step of the reaction is determined as 0.46 eV. The thermodynamic parameters of the reaction, including the Gibbs free energy change(ΔGᵒ), enthalpy change(ΔHᵒ),and entropy change(ΔSᵒ) have been calculated. As a result it can be concluded that WO3 crystal can be used for NO sensing. All calculations were done using the Gaussian 09 [3] suit of programs. A diversity of computational techniques and analytical methods were applied for better discussion.

Keywords