Insight into the Mechanism of CO Oxidation on WO₃(001) Surfaces for Gas Sensing: A DFT Study.
作者： Hua Jin , Hegen Zhou , Yongfan Zhang
DOI: 10.3390/S17081898
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摘要: The mechanism of CO oxidation on the WO₃(001) surface for gas sensing performance has been systematically investigated by means first principles density functional theory (DFT) calculations. Our results show that molecule perfect induces formation oxygen vacancies, which in an increase conductance. This defective can be re-oxidized O₂ molecules atmosphere. During this step, active O₂- species is generated, accompanied with obvious charge transfer from to molecule, and correspondingly, conductivity reduced. tends take part subsequent reaction after releasing CO₂ finally reproduced. activation energy barriers energies associated above reactions are determined, kinetics viewpoint, rate-limiting step barrier about 0.91 eV.
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