The effective adsorption and decomposition of N2O on Al-decorated graphene oxide under electric field

Abstract

The adsorption property and decomposition process of a N₂O molecule on Al-decorated graphene oxide (Al@GO) are investigated using first-principles calculations. The physically adsorbed N₂O could be decomposed to N₂ molecule and O atom bonded to Al@GO exothermally (2.33 eV per N₂O molecule), indicating a stronger interaction of the Al cation and O anion of N₂O from that of the reactants. This interaction is enhanced with a positive external electric field, inducing the corresponding higher binding energy and shortened d_Al–O. The decomposition barrier of N₂O on Al@GO is about 0.50 eV. In particular, due to the elongated d_Al–O and shortened d_O–N1 in the transition state, the decomposition barrier is also decreased monotonously with increasing electric field. It is remarkable that the N₂O decomposition process becomes almost unimpeded and spontaneous under a positive electric field of 0.50 V Å⁻¹. Al-decorated graphene oxide is expected to be a promising new candidate for N₂O decomposition with enhanced adsorption and easier decomposition process.