Effect of lattice mismatch and shell thickness on strain in core@shell nanocrystals

Gamler, Jocelyn T. L.; Leonardi, Alberto; Sang, Xiahan; Koczkur, Kallum M.; Unocic, Raymond R.; Engel, Michael; Skrabalak, Sara E.

doi:10.1039/D0NA00061B

Title: Effect of lattice mismatch and shell thickness on strain in core@shell nanocrystals

Journal Article · Mon Mar 02 00:00:00 EST 2020 · Nanoscale Advances

DOI:https://doi.org/10.1039/D0NA00061B· OSTI ID:1602322

Gamler, Jocelyn T. L. ^[1];

^[2]; Sang, Xiahan ^[3]; Koczkur, Kallum M. ^[1];

^[3]; Engel, Michael ^[2];

^[1]

Department of Chemistry, Indiana University, Bloomington, USA
Institute for Multiscale Simulation, IZNF, Friedrich-Alexander University Erlangen-Nürnberg, 91058 Erlangen, Germany
Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, USA

Bimetallic nanocrystals with a core@shell architecture are versatile, multifunctional particles. The lattice mismatch between core and shell regions induces strain, affecting the electronic properties of the shell metal, which is important for applications in catalysis. Here, we analyze this strain in core@shell nanocubes as a function of lattice mismatch and shell thickness. Coupling geometric phase analysis from atomic resolution scanning transmission electron microscopy images with molecular dynamics simulations reveals lattice relaxation in the shell within only a few monolayers and an overexpansion in the axial direction. Interestingly, many works report core@shell metal nanocatalysts with optimum performance at greater shell thicknesses. Our findings suggest that not strain alone but secondary factors, such as structural defects or structural changes in operando, may account for observed enhancements in some strain-engineered nanocatalysts; e.g., Rh@Pt nanocubes for formic acid electrooxidation.

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Research Organization:: Indiana Univ., Bloomington, IN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); German Research Foundation (DFG); Lilly Endowment, Inc.

Grant/Contract Number:: SC0018961

OSTI ID:: 1602322

Alternate ID(s):: OSTI ID: 1659493

Journal Information:: Nanoscale Advances, Journal Name: Nanoscale Advances Vol. 2 Journal Issue: 3; ISSN 2516-0230

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United Kingdom

Language:: English

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