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用密度泛函理论(DFT)的B3-LYP方法和原子簇模型研究了碘和氧修饰银(110)表面对甲醇吸附的影响.结果表明,甲醇分子在干净的银表面吸附很弱甚至不吸附,但在氧或碘修饰过的银表面上,由于预吸附导致吸附能的增加而变得容易吸附.并进一步采用目前较新的映像电荷模型计算验证了在甲醇部分氧化制甲醛反应中氧或碘对银催化剂表面修饰的本质是电荷修饰这一推论,为实验中如何筛选修饰剂提供了良好的判据.
The effect of iodine and oxygen-modified silver (110) on the adsorption of methanol was investigated by density functional theory (DFT) B3-LYP method and atomic cluster model. The results showed that the adsorption of methanol on the clean silver surface was weak or not , But adsorbed on oxygen or iodine-modified silver surface due to the increase of adsorption energy due to pre-adsorption, and further evidenced by the newer image charge model calculations in the current partial oxidation of methanol or oxygen to formaldehyde The corollary of iodine to silver catalyst surface modification is charge modification, which provides a good criterion for screening modifiers in the experiment.