Acetaldehyde adsorption and detection: A density functional theory study on Al-doped graphene

Abstract

In this study, the Al-doped graphene structure was investigated as a sensor for the detection of acetaldehyde molecules at room temperature using density functional theory (DFT). The hybrid B3LYP method with 6-31G (d, p) basis set was used for all structural elements in the calculations. All structural and electronic properties were investigated. Among the properties studied, the charge distribution after adsorption has been determined to be the charge transfer from the acetaldehyde molecule to the cluster, and the electron acceptor in the system is an Al-doped graphene structure. However, it was found that the HOMO-LUMO gap decreased significantly after acetaldehyde molecule adsorption to the cluster. The results show that the acetaldehyde molecule with significant charge transfer and high adsorption energy can be adsorbed on the Al-doped graphene structure. As a conclusion, the electrical conductivity of Al-doped graphene structure increased with acetaldehyde adsorption. All these results show that the Al-doped graphene structure has the potential to be a sensor for the determination of acetaldehyde molecule at room temperature.