Gas sensing properties of Fe-decorated monolayer Antimonene

Dft gas sensing ads framework

In the present era, the contamination of air due to the presence of substances in the atmosphere represents a global issue. According to the World Health Organization (WHO), millions of people die every year because almost half of the world population lacks access to clean air. Therefore, there is a need for the development of technology to serve for the detection and mitigation of dangerous gases in the environment. In a recent study, researchers computationally designed Fe-decorated monolayer antimonene as an advanced gas sensor.  

Periodic density functional theory calculations with BAND were performed to study the adsorption of CO, COS, NO, NO2, NH3, and SO2 gases on Fe-decorated Sb to find its sensing properties. The adsorption of the studied gases such as CO, COS, NO, NO2 were found to be favorable (chemisorption) on a smooth surface of Fe decorated Sb, while NH3, and S2 gases show poor adsorption (physisorption).


  • Fe-decorated Sb is demonstrated as a suitable material for gas sensing
  • CO, COS, NO, and NO2 show favorable adsorption on Fe-decorated Sb surface while NH3, and SO2 show poor adsorption
  • The highest adsorption energy compared to all gases studied was found for NO gas
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