Adsorption Characteristics of Gas Molecules Adsorbed on Graphene Doped with Mn: A First Principle Study.

Herein, the adsorption characteristics of graphene substrates modified through a combined single manganese atom with a vacancy or four nitrogen to CHO, HS and HCN, are thoroughly investigated via the density functional theory (DFT) method. The adsorption structural, electronic structures, magnetic properties and adsorption energies of the adsorption system have been completely analyzed. It is found that the adsorption activity of a single vacancy graphene-embedded Mn atom (MnSV-GN) is the largest in the three graphene supports. The adsorption energies have a good correlation with the integrated projected crystal overlap Hamilton population (-IpCOHP) and Fermi softness. The rising height of the Mn atom and Fermi softness could well describe the adsorption activity of the Mn-modified graphene catalyst. Moreover, the projected crystal overlap Hamilton population (-pCOHP) curves were studied and they can be used as the descriptors of the magnetic field. These results can provide guidance for the development and design of graphene-based single-atom catalysts, especially for the support effect.