【摘要】 应用量子化学的密度泛函理论(DFT),研究了NOx(NO,N2O)分子在Cu-ZSM—5改性分子筛上的吸附。计算采用7T簇模型和B3LYP/6-31G(d,p)方法,得到了Cu-ZSM—5分子筛吸附NOx分子的吸附能和红外光谱。计算结果表明,NO和N2O分子均以η1-N模式吸附于Cu-ZSM—5分子筛上;以上两种分子在Cu-ZSM—5分子筛上吸附时,Cu离子优先吸附NO分子;N2O以η1-N模式吸附时有利于N-O键的断裂。更多还原

【Abstract】 Density functional theory(DFT) was applied to study the adsorption of NOx(NO,N2O) molecules on the H-ZSM—5 zeolite.The calculation was carried out at B3LYP/6-31G(d,p) level based on the 7T cluster model.According to the calculated the infrared spectrum(IR) and the adsorption energies,that are proposed NO and N2O molecules adsorption on the Cu-ZSM—5 zeolite are in the form of the η1-N model.And the adsorption abilities of Cu-ions are different.The NO molucule is preferential adsorption on the Cu-ion.The η1-N model is advantageous to the cleavable of N—O band of N2O molecule.更多还原