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本文采用自旋极化的SCC—DV—X_α方法研究了Ni/Al_2O_3体系和CO在该体系上的吸附(CO/Ni/Al_2O_3),研究表明,Ni负载于Al_2O_3后,Al_2O_3与Ni之间存在着较强的电子效应;Al_2O_3对Ni的催化活性的调变作用主要是通过与Ni相联的O来完成的;CO吸附于Ni/Al_2O_3体系时,σ轨道转移电荷,使CO活化,但对CO的活化主要是靠金属的反馈作用实现的;△(1π—40)和△(5σ—4σ)更能体现CO在Ni/Al_2O_3体系上吸附的强弱,CO在Ni/Al_2O_3上的吸附比在Ni金属簇上要弱一些,故催化活性更好.
In this paper, the spin-polarized SCC-DV-X_α method was used to study the CO / Ni / Al_2O_3 adsorption on Ni / Al_2O_3 system and CO. The results show that after Ni is supported on Al_2O_3, Al 2 O 3 on the catalytic activity of Ni is mainly mediated by Ni linked to O; CO adsorbed on the Ni / Al 2 O 3 system, the σ orbitals transfer charge to activate CO, but for The activation of CO is mainly achieved by the feedback of metal. The adsorption of CO on Ni / Al 2 O 3 system can be better reflected by △ (1π-40) and △ (5σ-4σ). The adsorption ratio of CO on Ni / Al 2 O 3 Weaker in Ni metal cluster, so the catalytic activity is better.