▎ 摘　　要

The adsorption property of small toxic gaseous molecules (SO2, SO3, H2S, and N2O) with metal/hexa-vacancy defective graphene (denoted as HDG-M, M: Fe2+, Co2+, Ni2+, Cu2+, and Zn2+) was determined by density functional theory. The results of these calculations show that the Fe2+ ion has the best and Cu2+ the worst absorption ability to capture all of the above toxic gases with selected adsorption orientation. These results can provide useful information for the application of the designed HDG-M adsorbents in food science and ecosystem monitoring.