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 (N2O) molecule on the pristine and antisite defected graphene-like silicon carbide (h-SiC) in terms of energetic, geometric and electronic properties. The N2O 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 N2O molecule can strongly interact with the Si-antisite defected sheet (DSi) in such a way that its oxygen atom diffuses into the surface, releasing an N2 molecule. The energy of this reaction is calculated to be about 540.1 kJ/mol and the electronic properties of the DSi are slightly altered.