N2O reduction over hexagonal BN nanosheet: effects of Stone-Wales defect and carbon pair doping

Nitrous oxide (N2O) adsorption on the pristine and Stone-Wales (SW)-defected hexagonal BN nanosheets were investigated using density functional calculations including dispersion correction. It was found that N2O is weakly adsorbed on the pristine sheet (h-BN) through van der Waals interaction with adsorption energy of -1.2 kcal/mol. SW-defected sheet was found to be more reactive toward N2O molecule having no significant change in electronic properties. However, the formation of B-B and N-N bond pairs in SW-defected sheet can be avoided, if there is a C-C pair doped in sheet (C-2-SW-h-BN). In this case, a strong adsorption is found due to large adsorption energy (-23.7 kcal/mol) and short bond length compared to the SW-h-BN complex. Interestingly, it was indicated that the N2O molecule could be reduced into the N-2 on the C-2-SW-h-BN.