Structure stability of TiAu4 nanocluster with water adsorption
Liu, XJ; Zhu, BE; Gao, Y; Zhu, BE (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Div Interfacial Water, Shanghai 201800, Peoples R China.
2016
发表期刊PHYSICS LETTERS A
ISSN0375-9601
卷号380期号:22-23页码:1971—1975
文章类型期刊文献
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.
关键词Lennard-jones Clusters Doped Gold Clusters Global Optimization In-situ Geometry Optimization Cage Nanoparticles Tetraauride Transition Molecules
DOI10.1016/j.physleta.2016.04.012
收录类别SCI
语种英语
WOS记录号WOS:000375516000015
引用统计
文献类型期刊论文
条目标识符http://ir.sinap.ac.cn/handle/331007/25848
专题中科院上海应用物理研究所2011-2018年
通讯作者Zhu, BE (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Div Interfacial Water, Shanghai 201800, Peoples R China.
推荐引用方式
GB/T 7714
Liu, XJ,Zhu, BE,Gao, Y,et al. 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,&Zhu, BE .(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.
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