Evaluation of Methods to Predict Reactivity of Gold Nanoparticles

Journal Article · Mon Jun 20 04:00:00 EDT 2011 · Physical Chemistry Chemical Physics. PCCP, 13(28):12858–12864

DOI:https://doi.org/10.1039/c1cp20376b· OSTI ID:1028531

Allison, Thomas C; Tong, Yu ye J

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 nanoclusters. 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.

• Research Organization: Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 1028531
• Journal Information: Physical Chemistry Chemical Physics. PCCP, 13(28):12858–12864, Journal Name: Physical Chemistry Chemical Physics. PCCP, 13(28):12858–12864 Journal Issue: 28 Vol. 13; ISSN 1463-9076
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
CHEMISTRY
EVALUATION
Environmental Molecular Sciences Laboratory
GOLD