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Issue 10, 2019
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A coordination-based model for transition metal alloy nanoparticles

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We present a simple approach for predicting the relative energies of bimetallic nanoparticles spanning a wide-ranging combinatorial space, using only the identity and nearest-neighbor coordination number of individual metal atoms as independent parameters. By performing straightforward metal atom adsorption calculations on surface slab models, we parameterize expressions for the energy of metal atoms as a function of their coordination number in 21 bimetallic pairings of fcc metals. We rigorously establish the transferability of our model by predicting relative energies of a series of nanoparticles across a large number of morphologies, sizes, atomic compositions, and arrangements. The model is particularly accurate in predicting atomic rearrangements at or near the metal surfaces, which is essential for its potential applications when studying segregation phenomena or dynamic processes in heterogeneous catalysis. By rapidly forecasting site stabilities with atomic specificity across generic structural and compositional features, our model is able to reverse engineer thermodynamically feasible motifs of active sites in bimetallic nanoparticles through robust property ⇔ structure relations.

Graphical abstract: A coordination-based model for transition metal alloy nanoparticles

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Supplementary files

Article information

29 Jan 2019
18 Feb 2019
First published
19 Feb 2019

Nanoscale, 2019,11, 4438-4452
Article type
Author version available

A coordination-based model for transition metal alloy nanoparticles

L. T. Roling, T. S. Choksi and F. Abild-Pedersen, Nanoscale, 2019, 11, 4438
DOI: 10.1039/C9NR00959K

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