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题名:
Structure stability of TiAu4 nanocluster with water adsorption
作者: Liu, XJ; Zhu, BE; Gao, Y
刊名: PHYSICS LETTERS A
出版日期: 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
DOI: 10.1016/j.physleta.2016.04.012
通讯作者: Zhu, BE (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Div Interfacial Water, Shanghai 201800, Peoples R China.
文章类型: 期刊文献
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
ISSN号: 0375-9601
Citation statistics:
内容类型: 期刊论文
URI标识: http://ir.sinap.ac.cn/handle/331007/25848
Appears in Collections:中科院上海应用物理研究所2011-2017年_期刊论文

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Recommended Citation:
Liu, XJ,Zhu, BE,Gao, Y. Structure stability of TiAu4 nanocluster with water adsorption[J]. PHYSICS LETTERS A,2016-01-01,380(22-23):1971—1975.
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