Abstract
ZnO doped with Pt or Au (Pt/Au-ZnO) is considered a promising gas sensing material, owing to its high gas response at room temperature. Despite several experiments that have discovered the phenomenon, its promoting mechanism and gas adsorption behavior is still unclear. Thus, through the first-principles methods, this work illustrated the adsorption behavior and the electrical properties of CO on Pt/Au-ZnO. We elucidated the mechanism of enhancing the CO gas sensitivity of ZnO due to Pt or Au doping, which fills the theoretical gap from the microscopic scale and provides a theoretical basis for the research of CO detection.
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