Potential of Doped Nanocones as Catalysts for N2O+CO Reaction: Theoretical Investigation

摘要

The reduction mechanisms of N2O on surfaces of P-doped carbon nanocone (CNC) and Si-doped boron nitride nanocone (BNNC) were investigated by using of density functional theory. The adsorption energies of P and Si on surfaces of CNC and BNNC were -293.1 and -325.7kcal/mol, respectively. The decomposition of CNC-P-N2O and BNNC-Si-N2O and reduction of CNC-P-O-* and BNNC-Si-O-* by using of the CO molecule were investigated. Results show that BNNC-Si-O-* has lower activation energy and higher G(ad) than CNC-P-O-*. Results show that activation energy for BNNC-Si-O-*+N2OBNNC-Si-O-2+N-2 and CNC-P-O-*+N2OCNC-P-O-2+N-2 reactions were 32.56 and 36.78kcal/mol, respectively. The results show that P-doped CNC and Si-doped BNNC can be potential catalysts to reduction of N2O.