[1]于有权,邵景玲,魏 松,等.受限在两层石墨烯纳米片间的Pd-Au-Pt三金属 纳米粒子相变的分子动力学模拟研究[J].南京师范大学学报(自然科学版),2019,42(02):87-92.[doi:10.3969/j.issn.1001-4616.2019.02.014]
 Yu Youquan,Shao Jingling,Wei Song,et al.Study on Phase Transitions of Pd-Au-Pt Trimetallic Nanoparticles Confined Between Two-Layer Graphene Nanosheets Based on Molecular Dynamics Simulation[J].Journal of Nanjing Normal University(Natural Science Edition),2019,42(02):87-92.[doi:10.3969/j.issn.1001-4616.2019.02.014]
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受限在两层石墨烯纳米片间的Pd-Au-Pt三金属 纳米粒子相变的分子动力学模拟研究
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《南京师范大学学报》(自然科学版)[ISSN:1001-4616/CN:32-1239/N]

卷:
第42卷
期数:
2019年02期
页码:
87-92
栏目:
·化学·
出版日期:
2019-06-30

文章信息/Info

Title:
Study on Phase Transitions of Pd-Au-Pt Trimetallic Nanoparticles Confined Between Two-Layer Graphene Nanosheets Based on Molecular Dynamics Simulation
文章编号:
1001-4616(2019)02-0087-06
作者:
于有权1邵景玲2魏 松1朱小蕾1
(1.南京工业大学化工学院,材料化学工程国家重点实验室,江苏 南京 210009) (2.盐城工学院化学化工学院,江苏 盐城 224051)
Author(s):
Yu Youquan1Shao Jingling2Wei Song1Zhu Xiaolei1
(1.State Key Laboratory of Materials-Oriented Chemical Engineering,College of Chemical Engineering,Nanjing Tech University,Nanjing 210009,China) (2.School of Chemistry and Chemical Engineering,Yancheng Institute of Technology,Yancheng 224051,China)
关键词:
三金属纳米粒子石墨烯相变分子动力学模拟
Keywords:
trimetallic nanoparticlegraphenephase transitionmolecular dynamics simulation
分类号:
O643.1
DOI:
10.3969/j.issn.1001-4616.2019.02.014
文献标志码:
A
摘要:
本文通过分子动力学(MD)模拟研究了受限在两层石墨烯纳米片(graphene nanosheet,GNS)间的Pd-Au-Pt三金属纳米粒子在升温和降温过程的结构和相变特征. 原子位置和密度分布被用于分析不同组分的Pd-Au-Pt三金属纳米粒子的结构和相变特征. 结果表明,受限的Pd-Au-Pt纳米粒子有特殊的原子分布,Pt原子趋向于分布在靠近石墨烯纳米片的附近,Au原子则趋向于分布在远离石墨烯纳米片的中心层区域,而Pd原子最为独特,以随机的方式分布在整个受限的纳米粒子中. 我们也注意到,受限的Pd-Au-Pt三金属纳米粒子的结晶从受限的三金属纳米粒子与GNS的界面开始,熔化起始于内层. 本文也揭示了受限Pd-Au-Pt纳米粒子相变的结构特征.
Abstract:
A molecular dynamics(MD)simulation is applied to investigate the structure and feature of phase transitions for the Pd-Au-Pt trimetallic nanoparticle confined between two-layer graphene nanosheets(GNSs)during heating and cooling process. Atomic position and density distribution are used to examine and reveal the structural and phase transition characteristics of the confined Pd-Au-Pt trimetallic nanoparticles with different compositions. The results domenstrate that the three kinds of metals in the confined Pd-Au-Pt nanoparticles exhibit special atomic distributions,that is,the Pt atoms tend to be located near the graphene nanosheets,and the Au atoms tend to be distributed in the central layer far away from graphene nanosheets,while the Pd atoms distribute throughout the confined nanoparticle in a random manner. It is also noted that the crystallization of confined Pd-Au-Pt trimetallic nanoparticles starts from the intersurface between a confined trimetallic nanoparticle and GNS,and the melting begins from the inner layer. The structure feature for the phase transition of the confined Pd-Au-Pt nanoparticle is revealed.

参考文献/References:

[1] FAN F R,LIU D Y,WU Y F,et al. Epitaxial growth of heterogeneous metal nanocrystals:from gold nano-octahedra to palladium and silver nanocubes[J]. J Am Chem Soc,2008,130(20):6949-6951.
[2]WANG Y G,MEI D H,GLEZAKOU V A,et al. Dynamic formation of single-atom catalytic active sites on ceria-supported gold nanoparticles[J]. Nature communications,2015,6:6511.
[3]IIJIMA S. Helical microtubules of graphitic carbon[J]. Nature,1991,354(6348):56-58.
[4]MATERIALS N. The rise of graphene[J]. Nature material,2007,6(3):183-191.
[5]GEIM A K. Graphene:status and prospects[J]. Science,2009,324(5934):1530-1534.
[6]HUANG S P,BALBUENA P. Platinum nanoclusters on graphite substrates:a molecular dynamics study[J]. Molecular physics,2002,100(13):2165-2174.
[7]JALILI S,MOCHANI C,AKHAVAN M,et al. Molecular dynamics simulation of a graphite-supported copper nanocluster:thermodynamic properties and gas adsorption[J]. Molecular physics,2012,110(5):267-276.
[8]WANG G,WU N H,CHEN J H,et al. Phase transitions and kinetic properties of gold nanoparticles confined between two-layer graphene nanosheets[J]. Journal of physics & chemistry of solids,2016,98:183-189.
[9]WEI C C,ZHAO Z,FISHER A,et al. Theoretical study on the structures and thermal properties of Ag-Pt-Ni trimetallic clusters[J]. Journal of cluster science,2016,27(6):1-13.
[10]ZHAO Z,LI M J,CHENG D J,et al. Understanding the structural properties and thermal stabilities of Au-Pd-Pt trimetallic clusters[J]. Chemical physics,2014,441:152-158.
[11]WEI H,WEI S,ZHU X L,et al. Investigation of structural,thermal,and dynamical properties of Pd-Au-Pt ternary metal nanoparticles confined in carbon nanotubes based on MD simulation[J]. Journal of physical chemistry C,2017,121(23):12911-12920.
[12]SANKARANARAYANAN S K R S,BHETHANABOTLA V R,JOSEPH B. Molecular dynamics simulations of the structural and dynamic properties of graphite-supported bimetallic transition metal clusters[J]. Physical review B,2005,72(19):195405.
[13]LUEDTKE W D,LANDMAN U. Slip diffusion and Lévy flights of an adsorbed gold nanocluster[J]. Physical review letters,1999,82(19):3835-3838.
[14]CLERI F,ROSATO V. Tight-binding potentials for transition metals and alloys.[J]. Physical review B condensed matter,1993,48(1):22-23.
[15]SHIBUTA Y,SUZUKI T. A molecular dynamics study of the phase transition in bcc metal nanoparticles.[J]. Journal of chemical physics,2008,129(14):144102.

相似文献/References:

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备注/Memo

备注/Memo:
收稿日期:2018-05-17.
基金项目:国家自然科学基金项目(91434109、21276122).
通讯联系人:朱小蕾,博士,教授,研究方向:分子模拟. E-mail:xlzhu@njtech.cn
更新日期/Last Update: 2019-06-30