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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. [ABSTRACT FROM AUTHOR]

Density functional theory was applied to calculate the adsorption property of metal/hexa-vacancy defective graphene (denoted as HDG-M, M: Fe 2+ , Co 2+ , Ni 2+ , Cu 2+ and Zn 2+ ) with O- and N-dopants. We investigate the adsorption properties of these complexes between gaseous molecules and HDG-M. Our results show that HDG-Cu has a high selectivity for O 2 , but HDG-Fe has a good ability to capture many gases such as CO, NO and O 2 . Our calculations could provide useful information for designing new graphene-based adsorbents to remove undesired gases, which may poison the metal catalysts in reaction processes. [ABSTRACT FROM AUTHOR]