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Water-Promoted O-2 Dissociation on Small-Sized Anionic Gold Clusters
Gao, Y; Zeng, XC
2012
Source PublicationACS CATALYSIS
ISSN2155-5435
Volume2Issue:12
AbstractAlthough thermodynamically O-2 favors dissociative adsorption over molecular adsorption on small-sized anionic gold clusters (except Au2), O-2 dissociation is unlikely to proceed under ambient conditions because of the high activation energy barrier (>2.0 eV). Here, we present a systematic theoretical study of reaction pathways for the O-2 dissociation on small-sized anionic gold nanoclusters Au-n(-) (n = 1-6) with and without involvement of a water molecule. The density functional theory calculations indicate that the activation barriers from the molecular adsorption state of O-2 to dissociative adsorption can be significantly lowered with the involvement of a H2O molecule. Once the O-2 dissociates on small-size gold clusters, atomic oxygen is readily available for other reactions, such as the CO oxidation, on the surface of gold clusters. This theoretical study supports previous experimental evidence that H2O can be used to activate O-2, which suggests an alternative way to exploit catalytic capability of gold clusters for oxidation applications.
Language英语
Funding Project应物所项目组
WOS IDWOS:000312170100022
Citation statistics
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/13342
Collection中科院上海应用物理研究所2011-2020年
Recommended Citation
GB/T 7714
Gao, Y,Zeng, XC. Water-Promoted O-2 Dissociation on Small-Sized Anionic Gold Clusters[J]. ACS CATALYSIS,2012,2(12).
APA Gao, Y,&Zeng, XC.(2012).Water-Promoted O-2 Dissociation on Small-Sized Anionic Gold Clusters.ACS CATALYSIS,2(12).
MLA Gao, Y,et al."Water-Promoted O-2 Dissociation on Small-Sized Anionic Gold Clusters".ACS CATALYSIS 2.12(2012).
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