Adsorption of butyric acid and butyl acetate on arsenaluminane nanosheets based on first-principles study

Abstract

Currently, there is a significant interest among researchers in elemental monolayer materials owing to their exceptional sensitivity, selectivity, and stability in detecting air pollutants. In the proposed study, the structural stability of bare arsenaluminane is validated through cohesive energy analysis. It is used to adsorb the sewer gas contaminants, which are butyric acid and butyl acetate. Subsequently, the electronic properties of arsenaluminane are examined using band structure analysis and projected density of states spectra. The calculated band gap of arsenaluminane is 1.408 eV (predicted using hybrid-GGA/B3LYP), indicating its semiconducting state. Notably, the adsorption characteristics of butyric acid and butyl acetate molecules on arsenaluminane were investigated by analysing adsorption energy, relative band gap changes, and Mulliken charge transfer. Specifically, the calculated adsorption energies fall within the physisorption regime and the Mulliken charge transfer ranges from 0.084 e to 0.598 e, suggesting that arsenaluminane behaves as a promising chemical sensor for detecting sewer gas molecules.