Acetone Adsorption to Co3O4?111?Surface: A Density Functional Theory (DFT) Study
Keywords:
Acetone, Carbonyl functional group, Co3O4(111) surface, DFT methods, Sensing mechanismAbstract
Acetone, as one of VOCs, is not only polluting to the environment, but also harmful to humans. Therefore, detecting acetone is an important topic in the field of gas sensing. The carbonyl functional group determines the chemical properties of acetone. Aldehydes also contain carbonyl functional group. In this paper, we have calculated adsorption energy, adsorption distance and transfer charge by DFT. The results showed that the top of Co3+ on Co3O4 (111) surface has the best selectivity for sensing acetone. Our study contributes to the further study of the sensing properties of p-type metal oxide semiconductor sensors.
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