【摘要】 采用密度泛函理论（DFT）计算了掺杂Ce/Zr时γ-Al₂O₃（110）表面能量的变化,探讨了其对γ-Al₂O₃（110）表面的影响.结果表明,掺杂Ce/Zr有利于g-Al₂O₃（110）表面氧空穴位的形成,从而促进氧分子的吸附和分解,增加表面活性氧数量.掺杂Ce可促进g-Al₂O₃（110）表面对NO的吸附,但不利于对NH3的吸附.掺杂Zr可促进g-Al₂O₃（110）表面对NO和NH3的吸附.更多还原

【Abstract】 Density functional theory（DTF）was applied to compute the energy change of γ-Al₂O₃（110）surface when Ce/Zr was doped.Discussion was performed based on theory calculation.The results show that Ce/Zr doping is beneficial to the formation of oxygen vacancy on γ-Al₂O₃（110）surface,thus enhancing the adsorption and decomposition of oxygen molecules.Ce doping can promote the adsorption of NO and prohibit the adsorption of NH₃.Zr doping,however,is able to facilitate the adsorption of NO and NH₃ simultaneously.更多还原