DFT study of the interactions of 2-chlorophenol/2-chlorophenoxy radical with the (6,0) single-walled ZnO nanotubes with and without an oxygen vacancy

► ZnO nanotubes present strong interaction with chlorinated phenol compounds. ► ZnO nanotubes are potential materials enriching and detecting chlorinated phenol compounds. ► ZnO nanotubes with an oxygen vacancy are more sensitive for chlorophenoxy radicals. ► Hydroxyl compounds can be used for noncovalent functionalization of ZnO nanotubes.