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

Chlorinated phenols (CPs) and chlorophenoxy radicals (CPRs) are known as the dominant precursors for forming notorious persistent organic pollutants, polychlorinated dibenzo-p-dioxins and dibenzofurans. Controlling the emission of CPs/CPRs emerges as an important environmental issue. Our present calculations on the interactions of 2-CP/2-CPR with the (6,0) single-walled ZnO nanotubes (SWZONT) with and without an oxygen vacancy (Vo) propose that both SWZONTs and Vo-SWZONTs can be used as materials enriching CPs and CPRs, and furthermore, potential resources detecting the presence of CPRs. The present results are expected to provide useful guidance for the relevant experimental study.