Structure stability of TiAu4 nanocluster with water adsorption

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	Structure stability of TiAu4 nanocluster with water adsorption
	Liu, XJ; Zhu, BE; Gao, Y
刊名	PHYSICS LETTERS A
	2016
卷号	380 期号:22-23 页码:1971—1975
关键词	LENNARD-JONES CLUSTERS DOPED GOLD CLUSTERS GLOBAL OPTIMIZATION IN-SITU GEOMETRY OPTIMIZATION CAGE NANOPARTICLES TETRAAURIDE TRANSITION MOLECULES
ISSN号	0375-9601
通讯作者	Zhu, BE (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Div Interfacial Water, Shanghai 201800, Peoples R China.
英文摘要	Transition-metal (TM) doped noble metal alloy clusters have drawn much attention due to their potential applications as nanocatalysts and nanoelectronic devices. Among these alloy clusters, a tetrahedral (Td) TiAu4 nanocluster is predicted as highly stable both theoretically and experimentally. However, in the recent years it has been revealed that the structures of the nanocatalysts can be easily modified by reaction conditions. Thus, whether the stable tetrahedral TiAu4 is still stable under reaction condition is an interesting question for its real application. In this work, we study the stability of TiAu4 nanocluster interacting with different water clusters (H2O)(n) (n = 1, 2, 4,12) by basin-hopping global optimization at first principle level. The results show even monomer water can open the tetrahedral cage and draw the Ti atom outside of the cluster. Furthermore, the cluster shows a high tendency to be dissolved with the increase of water molecules. The exposed Ti atom would further dissociate the water molecule, which can be used in some water-splitting reactions under water vapor conditions. Thus, the water effects on the structure of TM doped alloy nanocluster should be considered seriously in real catalytic reactions. (C) 2016 Elsevier B.V. All rights reserved.
收录类别	SCI
语种	英语
WOS记录号	WOS:000375516000015
内容类型	期刊论文
源URL	[http://ir.sinap.ac.cn/handle/331007/25848]
专题	上海应用物理研究所_中科院上海应用物理研究所2011-2017年
推荐引用方式 GB/T 7714	Liu, XJ,Zhu, BE,Gao, Y. Structure stability of TiAu4 nanocluster with water adsorption[J]. PHYSICS LETTERS A,2016,380(22-23):1971—1975.
APA	Liu, XJ,Zhu, BE,&Gao, Y.(2016).Structure stability of TiAu4 nanocluster with water adsorption.PHYSICS LETTERS A,380(22-23),1971—1975.
MLA	Liu, XJ,et al."Structure stability of TiAu4 nanocluster with water adsorption".PHYSICS LETTERS A 380.22-23(2016):1971—1975.