DFT study of the structures and electronic properties of Au cluster– and Pt cluster–functionalized BC3 nanosheets and their effects on sensing and adsorption of volatile organic compounds.

Density functional theory (DFT) calculations were completed to explore the adsorption of volatile organic compounds including 2-propenal, acetic acid, and acetone molecules on the Au cluster– and Pt cluster–functionalized BC3 substrates. Our formation energy calculations revealed the thermodynamic stability of the constructed Au cluster and Pt cluster modified BC3 systems. Au and Pt functionalization approach was utilized in this work to amend the adsorption capability of volatile organic molecules on the BC3 surface. Our results exhibited the strong chemical adsorption of 2-propenal, acetic acid, and acetone molecules on the active Pt and Au sites. In all three volatile organic compounds studied, O atoms as reactive sites showed their great tendency to react with the Au and Pt modified surface. The band structure, density of states (DOS), and molecular orbitals were discussed to evaluate the effects of the adsorption of VOC gas molecules on the electronic properties of modified BC3 nanosheets. Thus, Au– and Pt cluster–functionalized BC3 nanosheets can serve as effective nanosensors for detection of volatile organic compounds. [ABSTRACT FROM AUTHOR]