Influence of a ZrO2 Support and Its Surface Structures on the Stability and Nucleation of Pt-n (n=1-5) Clusters: A Density Functional Theory Study
Wang, YX (Wang, Yanxin); Gao, HW (Gao, Hongwei); Gao, HW
2017
发表期刊JOURNAL OF PHYSICAL CHEMISTRY B
卷号121期号:9页码:2132-2141
摘要Density functional theory calculations together with periodic slab models are applied to investigate the influence of a ZrO2 support and its surface structures on the stability and nucleation of Pt-n (n = 1-5) clusters. The three surfaces of ZrO2 include cubic ZrO2(c-ZrO2) (111), monoclinic ZrO2(m-ZrO2) (-111), and tetragonal ZrO2(tZrO(2)) (101) surfaces. Our results show that the stability of the Pt-n clusters on the three surfaces and the isolated Pt clusters follows the trend m-ZrO2(-111) > t-ZrO2(101) > cZrO(2)(111) > isolated cluster, whereas the nucleation ability over the three surfaces follows the opposite trend: isolated cluster > c-ZrO2(111) > t-ZrO2(101) > m-ZrO2(-111). Therefore, Pt clusters can have a better stability and dispersion due to the effect of the support.
DOI10.1021/acs.jpcb.7b00017
收录类别SCI
WOS记录号WOS:000396296000014
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被引频次:3[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.xjipc.cas.cn/handle/365002/4782
专题省部共建新疆特有药用资源利用重点实验室
通讯作者Gao, HW
作者单位Chinese Acad Sci, Xinjiang Tech Inst Phys & Chem, Key Lab Plant Resources & Chem Arid Reg, Urumqi 830011, Peoples R China
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Wang, YX ,Gao, HW ,Gao, HW. Influence of a ZrO2 Support and Its Surface Structures on the Stability and Nucleation of Pt-n (n=1-5) Clusters: A Density Functional Theory Study[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2017,121(9):2132-2141.
APA Wang, YX ,Gao, HW ,&Gao, HW.(2017).Influence of a ZrO2 Support and Its Surface Structures on the Stability and Nucleation of Pt-n (n=1-5) Clusters: A Density Functional Theory Study.JOURNAL OF PHYSICAL CHEMISTRY B,121(9),2132-2141.
MLA Wang, YX ,et al."Influence of a ZrO2 Support and Its Surface Structures on the Stability and Nucleation of Pt-n (n=1-5) Clusters: A Density Functional Theory Study".JOURNAL OF PHYSICAL CHEMISTRY B 121.9(2017):2132-2141.
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