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Fu, Qiang; Cao, Xinrui; Luo, Yi
Journal of physical chemistry. C, 02/2013, Letnik: 117, Številka: 6Journal Article
There exist a great many varieties of nanoparticles whose catalytic activities can be widely adjusted by changing their composition, shape, and size. Nørskov’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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Leto | Faktor vpliva | Izdaja | Kategorija | Razvrstitev | ||||
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JCR | SNIP | JCR | SNIP | JCR | SNIP | JCR | SNIP |
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