期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 117, 期 6, 页码 2849-2854出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp311104w
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资金
- Goran Gustafsson Foundation for Research in Natural Sciences and Medicine
- Swedish Research Council (VR)
- Major State Basic Research Development Programs [2010CB923300]
- National Natural Science Foundation of China [20925311]
There exist a great many varieties of nanoparticles whose catalytic activities can be widely adjusted by changing their composition, shape, and size. Norskov's concepts to correlate the d-band center, adsorption energy, and activation energy offer an innovative approach to efficiently investigate the catalytic properties. Taking binary noble-metal polyhedral nanoparticles as representative systems, we found from first-principles simulations that the well-established scaling relations of the adsorption energies for extended surfaces can be seamlessly extended to the nanoscale. A systematic investigation of the correlation relations of the adsorption energies between the AH(x) groups and the corresponding A atoms in the binary noble-metal polyhedral nanoclusters of different compositions, shapes, and sizes clearly demonstrates the linear scaling relation. More remarkably, the scaling relation at the nanoscale can be effectively unified with the well-established scaling relations for extended surfaces. Such a description should be extremely helpful for the efficient screening of nanoparticles with superior catalytic properties.
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