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Issue 39, 2017
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Understanding the structure and reactivity of NiCu nanoparticles: an atomistic model

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Abstract

The structure of bimetallic NiCu nanoparticles (NP) is investigated as a function of their composition and size by means of Lattice MonteCarlo (LMC) and molecular dynamics (MD) simulations. According to our results, copper segregation takes place at any composition of the particles. We found that this feature is not size-dependent. In contrast, nickel segregation depends on the NP size. When the size increases, Ni atoms tend to remain in the vicinity of the surface and deeper. For smaller NPs, Ni atoms are located at the surface as well. Our results also showed that most of the metal atoms segregated at the surface area were found to decorate edges and/or form islands. Our findings agree qualitatively with the experimental data found in the literature. In addition, we comment on the reactivity of these nanoparticles.

Graphical abstract: Understanding the structure and reactivity of NiCu nanoparticles: an atomistic model

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Article information


Submitted
10 Jul 2017
Accepted
12 Sep 2017
First published
18 Sep 2017

Phys. Chem. Chem. Phys., 2017,19, 26812-26820
Article type
Paper

Understanding the structure and reactivity of NiCu nanoparticles: an atomistic model

P. Quaino, G. Belletti, S. A. Shermukhamedov, D. V. Glukhov, E. Santos, W. Schmickler and R. Nazmutdinov, Phys. Chem. Chem. Phys., 2017, 19, 26812
DOI: 10.1039/C7CP04641C

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