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Synthesis of Low-Dimensional Inorganic Nanostructures via CVD: Insights from Quantum Chemistry

来源:合肥微尺度物质科学国家实验室    浏览次数:0


报告题目   Synthesis of Low-Dimensional Inorganic Nanostructures via CVD: Insights from Quantum Chemistry
报告人   Dr. Alister J. Page
报告人单位   Discipline of Chemistry, School of Environmental & Life Sciences The University of Newcastle, Australia
报告时间   2018-11-07   10:00
报告地点   合肥微尺度物质科学国家研究中心九楼会议室(9004)
主办单位   合肥微尺度物质科学国家研究中心
报告介绍
Abstract:
Over the last few decades, catalytic chemical vapor deposition (CVD) has matured as a synthetic technique for producing many low-dimensional inorganic nanomaterials, such as carbon nanotubes (CNTs), graphene and boron nitrides. The general mechanism of graphene and CNT formation during CVD is now well established [1]. I will present recent insights from quantum chemical simulations detailing how such nanomaterials nucleate and "grow" during CVD, and how this mechanism can be controlled by key chemical etchant species (e.g. H2, H2O, NH3, acetonitrile etc.) [2-4].
 
However, in contrast to carbon nanomaterials, little is known regarding the catalytic pathways underpinning CVD synthesis of boron nitride nanomaterials [1]. I will present the first mechanism explaining the self-assembly of boron nitride nanomaterials via CVD of boron oxide and ammonia borane, based on non-equilibrium ReaxFF molecular dynamics simulations [5]. Our simulations show that the initial steps in these reactions involve the isomerization of small BxNyOxHz fragments via H transfer. Ultimately this process yields larger species that over time self-assemble into borazine rings, the fundamental structural unit of BNNTs and hexagonal boron nitride. Our simulations also address the key roles played by H2O and H2 partial pressures and the presence of solid-phase catalytic nanoparticles on this mechanism).
 
References
[1]B. McLean, A. J. Page et al., Phys. Chem. Chem. Phys. 19 26466-26494 (2017).
[2] C. A. Eveleens; A. J. Page, Nanoscale 9 1727-1737 (2017).
[3] I. Mitchell; A. J. Page, Carbon 128 215-223 (2018).
[4] C. A. Eveleens, A. J. Page et al. J. Phys. Chem. C 120 19862-19870 (2016).
[5] B. McLean, A. J. Page et al. J. Phys Chem. C, In press (2018).
 
 
Biosketch:
  Alister Page received his PhD from the University of Newcastle in 2008. In 2009 he was awarded a Fukui postdoctoral fellowship in the group of Prof. Keiji Morokuma at Kyoto University, and in 2012 he was appointed as a Research Fellow at the University of Newcastle. He took up a faculty position in Newcastle in 2013, where he is now a Senior Lecturer in the Discipline of Chemistry. To date he has published more than 80 articles, 1 book and 3 book chapters on topics including self-assembly, carbon nanomaterials, ionic liquids, computational chemistry and spectroscopy.

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