Efficient small toxic gaseous molecule scavengers in metal‐defective graphene: A density functional analysis

Abstract

The adsorption property of small toxic gaseous molecules (SO 2 , SO 3 , H 2 S, and N 2 O) with metal/hexa-vacancy defective graphene (denoted as HDG-M, M: Fe 2+ , Co 2+ , Ni 2+ , Cu 2+ , and Zn 2+) was determined by density functional theory. The results of these calculations show that the Fe 2+ ion has the best and Cu 2+ 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.