Ethanol Monitoring by ZnO Nanostructure: A thermodynamic study

The adsorption behavior of ethanol molecule on the surface of ZnO Nano cluster was studied using B3LYP level of theory with a 6-311G(d) basis set. The result of this study indicated that the isolated nano cluster is insensitive to ethanol molecule. To improve the detection of ethanol by nano cluster, Co atom was doped on the surface of nano cluster at different positions. In the best position, the Eg decreased from 5.52 (in isolated nanocluster) to 3.33 eV (in Co-doped nanocluster), which showed a significant change as compared to the isolated nano cluster and Co-doped ZnO Nano cluster can convert ethanol into a recognizable electrical signal. In addition, it was observed that the Co doped ZnO nanocluster benefited from a short recovery time of about 1.4 s at room temperature as a sensor for ethanol.

کلیدواژه ها:

adsorption ، nanocluster ، ethanol