Abstract
Spin-polarized density functional theory (DFT) is employed to explain the role of oxygen vacancy, pre-adsorbed oxygen ion, and Pt dopant in CO and acetone sensing of ZnO (0001) surface. Adsorption configurations and electronic properties of ZnO and Pt-doped ZnO surfaces are reported. The results show that good adsorption energy is not alone enough to judge the sensitivity of gas sensors, and one has to consider all charge transfer modes. Charge density difference plots reveal that there is a charge transfer mode for moving electrons from acetone to pre-adsorbed oxygen ion which means that the the direct adsorption of acetone may have a chance to participate in gas sensing also.
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