期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 121, 期 6, 页码 3463-3468出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.6b12434
关键词
-
资金
- National Natural Science Foundation of China [51631004]
Clusters with precise numbers of atoms can exhibit unique and unexpected properties due to their size-dependent active sites. Besides, to obtain the superior stability and catalytic activity, an appropriate substrate can prevent the metal clusters aggregating as. well as change the geometric and electronic structures of metal clusters. In this study, the catalytic oxidation of CO on the Ag-38 cluster supported by graphdiyne (Ag-38-GDY) is investigated by density functional theory (DFT) and molecular dynamics (MD) simulations, which provide an intensive understanding of its catalytic properties. Moreover, the process of CO oxidation on the Ag-38-GDY system has a high activity with low energy barrier (026 eV), which originates from the intrinsic activity of Ag-38 cluster and the vital role of GDY.
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