期刊
NANOSCALE
卷 4, 期 7, 页码 2408-2415出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c2nr12097f
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资金
- National Natural Science Foundation of China [21106003]
- Foundation of Excellent Doctoral Dissertation of Beijing City [YB20091001001]
- BUCT
- Supercomputing Center of Chinese Academy of Sciences (SCCAS)
The composition-dependent equilibrium structure and thermal stability of Pd-Pt clusters with the size of 55 atoms, and CO, O, OH, and O-2 adsorption on these clusters have been studied using molecular simulation based on the Gupta empirical potential and density functional theory (DFT) calculations. It is found that Pd43Pt12 with a three-shell onionlike structure (TS-cluster) exhibits the highest relative stability in both DFT and Gupta levels and also the highest melting point at the Gupta level among these Pd-Pt clusters. In addition, the Pd43Pt12 TS-cluster possesses the weakest CO, O, OH, and O-2 adsorption strength, compared to the Pt-55, Pd-55, and Pd13Pt42 clusters, indicating good catalytic activities toward the oxygen reduction reaction (ORR) among these Pd-Pt clusters considered. We expect that this kind of DFT-guided strategy by controlling the composition could provide a simple way for possibly searching new electrocatalysts.
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