Issue 7, 2019

Multiscale atomistic simulation of metal nanoparticles under working conditions

Abstract

With the fast development of in situ experimental methodologies, dramatic structure reconstructions of nanomaterials that only occur under reaction conditions have been discovered in recent years, which are critical for their application in catalysis, biomedicine, and biosensors. A big challenge for theoreticians is thus to establish reliable models to reproduce the experimental observations quantitatively, and further to make predictions beyond experimental conditions. Herein, we briefly summarize the recent theoretical advances involving the quantitative predictions of equilibrium shapes of metal nanoparticles under reaction conditions and the real-time simulations of nanocrystal transformations. The comparisons between the theoretical and experimental results are presented. This minireview not only helps researchers understand the in situ observations at the atomic level, but also is beneficial for prescreening and optimizing the NPs for practical use.

Graphical abstract: Multiscale atomistic simulation of metal nanoparticles under working conditions

Article information

Article type
Minireview
Submitted
29 mars 2019
Accepted
10 juin 2019
First published
11 juin 2019
This article is Open Access
Creative Commons BY-NC license

Nanoscale Adv., 2019,1, 2478-2484

Multiscale atomistic simulation of metal nanoparticles under working conditions

J. Du, J. Meng, X. Li, B. Zhu and Y. Gao, Nanoscale Adv., 2019, 1, 2478 DOI: 10.1039/C9NA00196D

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