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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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