The mechanism of N2O reduction via SO2 on surfaces of P-doped C60 and Si-doped B30N30 by density functional
theory were investigated. The P and Si adsorption energies on surface of C60 and B30N30 were calculated
to be 287.5 and 312.1 kcal/mol, respectively. The decomposition of C60-P-N2O and B30N30-Si-
N2O and reduction of C60-P-O⁄ and B30N30-Si-O⁄ by SO2 molecule were investigated. The B30N30-Si-O⁄ has
lower activation energy and has more negative DGad rather than C60-P-O⁄ and therefore the process of
B30N30-Si-O⁄ + SO2?B30N30-Si + SO3 was spontaneous more than C60-P-O⁄ + SO2?C60-P + SO3 from
thermodynamic view point. Results show that activation energies for B30N30-Si-O⁄ + N2O?B30N30-Si-
O2 + N2 and C60-P-O⁄ + N2O?C60-P-O2 + N2 reactions were 33.23 and 35.82 kcal/mol, respectively. The
results show that P-doped C60 and Si-doped B30N30 can be observed as a real catalysts for the reduction
of N2O.
کلید واژگان :
Atom doping, Catalyst, Nanocage, Adsorption, N2O reduction
