Acetone Adsorption to Co3O4?111?Surface: A Density Functional Theory (DFT) Study


  • Yanyun Feng School of physical science and technology, Tiangong University, Tianjin 300387, China
  • Haiming Zhang School of physical science and technology, Tiangong University, Tianjin 300387, China
  • Peng Lu School of physical science and technology, Tiangong University, Tianjin 300387, China
  • Xiaomin Jia School of physical science and technology, Tiangong University, Tianjin 300387, China


Acetone, Carbonyl functional group, Co3O4(111) surface, DFT methods, Sensing mechanism


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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How to Cite

Feng, Y., Zhang, H., Lu, P., & Xiaomin Jia. (2023). Acetone Adsorption to Co3O4?111?Surface: A Density Functional Theory (DFT) Study. American Scientific Research Journal for Engineering, Technology, and Sciences, 92(1), 71–76. Retrieved from