N2O Reduction on Surfaces of V-Si48, V-C48, V-B24N24, V-CNT(6, 0) and V-BNNT(6, 0)) as Catalysts

Abstract

In this study, the catalytic activity of Vanadium doped Si, C and BN nanocages and Vanadium doped Si, C and BN nanotube (6, 0) for N₂O reduction to create the CO, CO₂, N₂ and O₂ molecules are investigated by computational models. The reaction steps of V–O* + CO → V* + CO₂, V–O* + ethylene → V* + ethylene oxide and V–O* + N₂O → V* + N₂ + O₂ mechanisms for N₂O reduction are examined. The ΔG_reaction values for N₂O reduction on Vanadium doped Si, C and BN nanotube (6, 0) are more negative than Vanadium doped Si, C and BN nanocages. The E_activation values of V–O* + N₂O → V* + N₂ + O₂ are higher than V–O* + CO → V* + CO₂, V–O* + ethylene → V* + ethylene oxide mechanisms. The V–O* + CO → V* + CO₂ and V–O* + ethylene → V* + ethylene oxide mechanisms are acceptable pathways for N₂O reduction on Vanadium doped Si, C and BN nanocages and Vanadium doped Si, C and BN nanotube (6, 0). The Vanadium doped-Si and BN nanotube (6, 0) are proposed as effective catalysts for N₂O reduction with high performance.