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Title: Catalytic enhancement of gold nanocages induced by undercoordination-charge-polarization
Authors: Zhang, Xi
Wang, Sanmei
Liu, Yonghui
Li, Lei
Sun, Changqing
Keywords: Nanoparticles
Issue Date: 2017
Source: Zhang, X., Wang, S., Liu, Y., Li, L., & Sun, C. (2017). Catalytic enhancement of gold nanocages induced by undercoordination-charge-polarization. APL Materials, 5, 053501-.
Series/Report no.: APL Materials
Abstract: Principle behind the highest catalytic ability of the least coordinated gold remains a puzzle. With the aid of density functional theory calculations, we show that in 3-coordinated gold cages (i) the Au–Au bond contracts by 5% in average, (ii) the valance density-of-states shift up to Fermi level when the Au55 cluster turns into an Au12 cage, and (iii) the activation energy for CO oxidation drops in sequence, Au55 cluster (13.6 Kcal/mol), Au42 cage (8.0 Kcal/mol), Au13(6.5 Kcal/mol), and Au12 cage (5.1 Kcal/mol), with comparing the reaction paths and spin states. The principle clarified here paves the way for the design of gold nanocatalyst.
ISSN: 2166-532X
DOI: 10.1063/1.4978041
Schools: School of Electrical and Electronic Engineering 
Rights: © 2017 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (
Fulltext Permission: open
Fulltext Availability: With Fulltext
Appears in Collections:EEE Journal Articles

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