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

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 N-2 and O-2 with the appropriate electric field, which reveals that Al-doped graphene may be a new candidate for control of N2O.