Correlation of the applied electrical field and CO adsorption/desorption behavior on Al-doped graphene

Recently, Al-doped graphene was proposed as a highly sensitive CO gas sensor material. In this work, the correlation of the applied electric field FF and the adsorption/desorption behavior of a CO molecule on Al-doped graphene was studied by density functional theory calculations. The results indicate that a negative FF strengthens the adsorption of the CO on the Al-doped graphene, while the adsorption is reduced when a positive FF is present. Furthermore, desorption of the CO molecule from the graphene layer commences when F≥0.03a.u. is applied, which can be used to reactivate the sensor material for repetitious application.