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Structural stability of AgCu bimetallic nanoparticles and their application as a catalyst: A DFT study

Paper ID Volume ID Publish Year Pages File Format Full-Text
55507 47056 2012 5 PDF Available
Title
Structural stability of AgCu bimetallic nanoparticles and their application as a catalyst: A DFT study
Abstract

Density functional theory (DFT) calculations confirm the structural stability of isomers for 13-atom Ag, Cu, and AgCu nanoparticles. Ag13 and Cu13 nanoparticles have a different stable structure because of the quantum effect and differences in surface energy. We systematically studied the oxygen reduction reaction (ORR) of Ag13, Cu13, Ag12Cu1 (core–shell) and Ag12Cu1 (alloy) nanoparticles by investigating the adsorption property of O2 and the transition state calculations of O2 dissociation, which determine the ORR rate. An Ag alloy with Cu has the high adsorption energy and a low energy barrier. It also exhibits the high structural stability during the reaction.

Graphical abstractFigure optionsDownload full-size imageDownload high-quality image (223 K)Download as PowerPoint slideHighlights► We prepared Ag13, Cu13, Ag12Cu1 (core–shell), and Ag12Cu1 (alloy) nanoparticles. ► We calculated structural stability and catalytic property for each system. ► Ag12Cu1 (alloy) can be a good candidate for oxygen reduction reaction catalyst.

Keywords
Oxygen reduction reaction; AgCu bimetallic nanoparticle; Density functional theory; Structural stability
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Structural stability of AgCu bimetallic nanoparticles and their application as a catalyst: A DFT study
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Publisher
Database: Elsevier - ScienceDirect
Journal: Catalysis Today - Volume 185, Issue 1, 20 May 2012, Pages 94–98
Authors
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Subjects
Physical Sciences and Engineering Chemical Engineering Catalysis
Get Full-Text Now
Don't Miss Today's Special Offer
Price was $35.95
You save - $31
Price after discount Only $4.95
100% Money Back Guarantee
Full-text PDF Download
Online Support
Any Questions? feel free to contact us