Examination of Potential of C60, Si60, CNT(9, 0) and SiNT(9, 0) as Catalysts for N2O Reduction

In this study, the possible reactions of N 2 O reduction on Ti-C 60 , Ti-Si 60 , Ti-CNT(9, 0) and Ti-SiNT(9, 0) are investigated by DFT model, M06-2X and PW91 functional. The ∆E adsorption of N 2 O via O atom on Ti-C 60 , Ti-Si 60 , Ti-CNT(9, 0) and Ti-SiNT(9, 0) are -2.72, -2.78, -2.88 and -2.95 eV. The CO 2 and ethylene oxide are easily desorbed from catalysts surfaces. The ∆E formation of Ti-C 60 , Ti-Si 60 , Ti-CNT(9, 0) and Ti-SiNT(9, 0) are -4.01, -4.14, -4.28 and -4.40 eV. The Ti-doped nanotubes and nanocages for N 2 O reduction have lower E activation values than metal catalysts. The ∆G reaction of Ti–O* + CO → Ti* + CO 2 on Ti-C 60 , Ti-Si 60 , Ti-CNT(9, 0) and Ti-SiNT(9, 0) are -0.27, -0.27, 0.28 and -0.29 eV. The CO is adsorbed on *O-Ti-C 60 , *O-Ti-Si 60 , *O-Ti-CNT(9, 0) and *O-Ti-SiNT(9, 0) to eliminate the nano-Ti–O*. Finally, the Ti-CNT(9, 0) and Ti-SiNT(9, 0) are proposed as effective catalysts for N 2 O reduction with higher abilities than metal catalysts.