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Identification of the Scaling Relations for Binary Noble-Metal Nanoparticles

Abstract

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<sub><i>X</i></sub> 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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The Francis Crick Institute

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Last time updated on 16/03/2018

This paper was published in The Francis Crick Institute.

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