A DFT Study of the CO Oxidation Mechanism on AlnAu (n=1-12) Clusters

作者：An Xiaoyu; Guo Ling^*; Li Aixia

来源：Journal of Cluster Science, 2015, 26(2): 505-527.

DOI：10.1007/s10876-014-0838-6

• AlnAu
• CO oxidation
• Nanocatalysts
• Density functional theory

The CO oxidation on Aluminum-doped gold clusters AlnAu with n = 1-12 is investigated by density functional theory computations, using Perdew-Burke-Ernzerh functional along with the LANL2DZ pseudopotential basis for Au and 6-31G(d, p) basis for aluminum, oxygen and carbon. It is shown that mixing two different metals (Al and Au) can have beneficial effects on the catalytic activities and the alloyed Al11Au cluster is proposed as the best effective nanocatalysts.

• 出版日期2015-3
• 单位山西师范大学