Catalytic enhancement of gold nanocages induced by undercoordination-charge-polarization

Catalytic enhancement of gold nanocages induced by undercoordination-charge-polarization

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 w...

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Main Authors: Zhang, Xi, Wang, Sanmei, Liu, Yonghui, Li, Lei, Sun, Changqing
Other Authors: School of Electrical and Electronic Engineering
Format: Article
Language:English
Published: 2017
Subjects:
Nanoparticles
Gold
Online Access:https://hdl.handle.net/10356/83363
http://hdl.handle.net/10220/42552
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Institution: Nanyang Technological University
Language: English
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spelling sg-ntu-dr.10356-833632020-03-07T13:57:27Z Catalytic enhancement of gold nanocages induced by undercoordination-charge-polarization Zhang, Xi Wang, Sanmei Liu, Yonghui Li, Lei Sun, Changqing School of Electrical and Electronic Engineering Nanoparticles Gold 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. MOE (Min. of Education, S’pore) Published version 2017-06-01T07:13:00Z 2019-12-06T15:20:49Z 2017-06-01T07:13:00Z 2019-12-06T15:20:49Z 2017 Journal Article 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-. 2166-532X https://hdl.handle.net/10356/83363 http://hdl.handle.net/10220/42552 10.1063/1.4978041 en APL Materials © 2017 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/). 7 p. application/pdf
institution Nanyang Technological University
building NTU Library
country Singapore
collection DR-NTU
language English
topic Nanoparticles
Gold
spellingShingle Nanoparticles
Gold
Zhang, Xi
Wang, Sanmei
Liu, Yonghui
Li, Lei
Sun, Changqing
Catalytic enhancement of gold nanocages induced by undercoordination-charge-polarization
description 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.
author2 School of Electrical and Electronic Engineering
author_facet School of Electrical and Electronic Engineering
Zhang, Xi
Wang, Sanmei
Liu, Yonghui
Li, Lei
Sun, Changqing
format Article
author Zhang, Xi
Wang, Sanmei
Liu, Yonghui
Li, Lei
Sun, Changqing
author_sort Zhang, Xi
title Catalytic enhancement of gold nanocages induced by undercoordination-charge-polarization
title_short Catalytic enhancement of gold nanocages induced by undercoordination-charge-polarization
title_full Catalytic enhancement of gold nanocages induced by undercoordination-charge-polarization
title_fullStr Catalytic enhancement of gold nanocages induced by undercoordination-charge-polarization
title_full_unstemmed Catalytic enhancement of gold nanocages induced by undercoordination-charge-polarization
title_sort catalytic enhancement of gold nanocages induced by undercoordination-charge-polarization
publishDate 2017
url https://hdl.handle.net/10356/83363
http://hdl.handle.net/10220/42552
_version_ 1681037596616032256

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