Theoretical study on the adsorption and electronic properties of toxic gas molecules on single-atom Pt-doped B/N-coordinated graphene

The geometric stability, electronic and magnetic characters of single-atom metal (SAMs) Pt anchored graphene by controlling coordinated B and N atoms (xB-yN-graphene-Pt, x + y = 1 ~ 3) are studied using the first-principle calculations. It is found that xB-graphene-Pt configurations are more stable than that of yN-graphene-Pt, the formation of single vacancy within graphene supported Pt atom (SV-graphene-Pt) and xB-yN-graphene-Pt sheets exhibit high thermodynamics stability. Compared to the SV-graphene-Pt, the single NO and CO anchored at xB-yN-graphene-Pt sheets are more stable (without 3B-graphene-Pt), and the high stability of NO adsorbed systems exhibit various magnetic property. In comparison, the coadsorption stability of 2NO or 2CO are decreased at graphene-based substrates, and these adsorbed gases at 3N-graphene-Pt are the most stable configurations, illustrating that the positively charged of Pt catalyst exhibits the more activity. Meanwhile, the different types and number of gas adsorbates can regulate the electronic and magnetic properties of xB-yN-graphene-Pt systems, the high stability of NO and 2NO can more effectively turn the magnetic property of adsorbed systems than that of the adsorbed CO or 2CO. These results provide an important reference for regulating the reactive activity of SAMs on graphene-related materials for toxic gas molecules.