Adsorption of C2H2, CH4 and CO on Mn-doped graphene: Atomic, electronic, and gas-sensing properties

Density functional calculations have been carried out to study the adsorption of three characteristic oil-dissolved gases in transformers (C2H2, CH4 and CO) on pristine graphene, and Mn-doped graphene (Mn-graphene) to obtain an ideal gas sensing material. First, three possible doping sites of Mn atom on graphene surface were studied, and it is found that the Bridge-doping site was the steadiest one. Then, the adsorption of gas molecules on...