Investigation of the potential of Apigenin and Kaempferol for toxic gas sensing: A theoretical perspective

Abstract

Here, we investigate the chemical as well as the structural attributes of Apigenin and Kaempferol as viable gas sensors with high sensitiveness via density functional theory (DFT). The adhesion behavior of typical gas molecules was examined on Apigenin and Kaempferol by performing DFT calculations. These compounds can sense the physisorption of SO2, NO, and NO2 because of the considerable charge transport. The adhesion of NO2 in particular led to a considerable increase in the transport performance because of the considerable charge transport, which makes Apigenin and Kaempferol) promising candidates to selectively detect NO2 with high sensitiveness. The present study can provide insights into the potential use of natural products in order to sense gasses with high toxicity.

Keywords

• Apigenin
• Kaempferol
• Density functional theory
• Physisorption
• Toxicity gasses