Influence of antisite defect upon decomposition of nitrous oxide over graphene-analogue SiC

Abstract Using density functional theory including dispersion correction, we have studied adsorption of nitrous oxide (N 2 O) molecule on the pristine and antisite defected graphene-like silicon carbide ( h -SiC) in terms of energetic, geometric and electronic properties. The N 2 O is weakly adsorbed on the pristine sheet releasing energies in the range of 14.2 to 28.9 kJ/mol. Electronic properties of the pristine h -SiC are not influenced by the adsorption process. It is predicted that the N 2 O molecule can strongly interact with the Si-antisite defected sheet (D Si ) in such a way that its oxygen atom diffuses into the surface, releasing an N 2 molecule. The energy of this reaction is calculated to be about 540.1 kJ/mol and the electronic properties of the D Si are slightly altered.