The Catalysis Mechanism of Noble Metals at Electronic Level

Investigations based on density functional theory reveal that the energy band character of noble metal catalysts can be modified by changing the catalyst's configuration or using proper supports. The quantum size effects of the noble metal clusters and their cooperating effects with the oxide supports on the catalysis are shown by comparing the changes of N–O bond lengths on different catalysts. The noble metal catalysts can dissociate and activate the NO molecule by losing and regaining electrons. In addition, the coagulating effects of the catalysts play an important role in the reaction process of NO removing. The results of the computer simulations suggest that NO molecule can react with NO or CO on the NM clusters adsorbed on the oxide supports.