Abstract
The stable adsorption configurations, electronic structures, and dissociation properties of 2-chlorophenol on pristine and Al-decorated ZnO monolayer are investigated using density functional theory (DFT). Our results indicate that the interaction between 2-chlorophenol and pristine ZnO monolayer is weak, while Al-modified ZnO monolayer can significantly enhance the adsorption of 2-chlorophenol. Therefore, compared to the pristine ZnO monolayer, the ZnO monolayer modified with Al is more sensitive to 2-chlorophenol molecules. Moreover, both pristine ZnO and Al decorated ZnO monolayers exhibit lower barriers for the dissociation of 2-chlorophenol molecules. These results provide a deeper understanding of the adsorption and dissociation performance of the ZnO monolayer for 2-chlorophenol molecules, which will contribute to the further application of ZnO in the fields of catalysts and gas sensing.