Enhanced role of Al or Ga-doped graphene on the adsorption and dissociation of N2O under electric field

Abstract

To find an effective strategy for the capture and decomposition of nitrous oxide (N₂O) is very important in order to protect the ozone layer and control the effects of global warming. Based on first-principles calculations, such a strategy is proposed by the systemic study of N₂O interaction with pristine and Al (or Ga)-doped graphene, and N₂O dissociation on the surface of Al (or Ga)-doped graphene in an applied electric field. The calculated adsorption energy value shows the N₂O molecule more firmly adsorbs on the surface of Al (or Ga)-doped graphene than that of pristine graphene, deriving from a stronger covalent bond between the N₂O molecule and the Al (or Ga) atom. Furthermore, our study suggests that N₂O molecules can be easily decomposed to N₂ and O₂ with the appropriate electric field, which reveals that Al-doped graphene may be a new candidate for control of N₂O.