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Issue 28, 2011
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Evaluation of methods to predict reactivity of gold nanoparticles

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Abstract

Several methods have appeared in the literature for predicting reactivity on metallic surfaces and on the surface of metallic nanoparticles. All of these methods have some relationship to the concept of frontier molecular orbital theory. The d-band theory of Hammer and Nørskov is perhaps the most widely used predictor of reactivity on metallic surfaces, and it has been successfully applied in many cases. Use of the Fukui function and the condensed Fukui function is well established in organic chemistry, but has not been so widely applied in predicting the reactivity of metallic nanoparticles. In this article, we will evaluate the usefulness of the condensed Fukui function in predicting the reactivity of a family of cubo-octahedral gold nanoparticles and make comparison with the d-band method.

Graphical abstract: Evaluation of methods to predict reactivity of gold nanoparticles

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Article information


Submitted
11 Feb 2011
Accepted
26 May 2011
First published
20 Jun 2011

Phys. Chem. Chem. Phys., 2011,13, 12858-12864
Article type
Paper

Evaluation of methods to predict reactivity of gold nanoparticles

T. C. Allison and Y. J. Tong, Phys. Chem. Chem. Phys., 2011, 13, 12858
DOI: 10.1039/C1CP20376B

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