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首页> 外文期刊>Applied Surface Science >Atomic origin of the morphological evolution of aluminum hydride (A1H_3) nanoparticles during oxidation using reactive force field simulations
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Atomic origin of the morphological evolution of aluminum hydride (A1H_3) nanoparticles during oxidation using reactive force field simulations

机译：使用反应力场模拟在氧化过程中氢化铝（A1H_3）纳米颗粒的原子来源

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摘要

Metal hydride nanoparticles exhibit different oxidation dynamic characteristics from bulk ones due to size effects as well as the existence of M-H bonds. We used ReaxFF-lg molecular dynamics to elucidate the dehydrogenation and oxidation mechanisms of aluminum hydride nanoparticle (AHNP). Results show that the morphological evolution of AHNP is induced by temperature and structure, and classified into four shapes: sphere, notched sphere, large branch, and small string. The surface dehydrogenation and oxidation are almost co-occurring. The initial dehydrogenation inhibits the rapid oxidation of the surface layer of AHNP. The increase in temperature induces the instability of the oxide shell and provides sufficient kinetic energy for the hydrogen bubbles. As a result, the oxidation shell ruptures, and the internal hydrogen bubbles physically escape from the nanoparticles. Some simultaneous notches appear in the shell, making its appearance to be branchy at 3000 K. AHNP explodes and ejects small strings of atoms at 3500 K. We also investigated the effect of different temperatures and initial oxygen densities on the morphologies of AHNP. Our results emphasize the complicated interplay between the structural evolution of nanoparticles and environmental conditions. It provides insights into the atomic-level dehydrogenation and oxidation mechanism of metal hydride nanoparticles.
机译：金属氢化物纳米颗粒由于尺寸效应和M-H键的存在而表现出不同的氧化动态特性。我们使用Reaxff-LG分子动力学来阐明氢化铝纳米粒子（AHNP）的脱氢和氧化机制。结果表明，AHNP的形态演化由温度和结构诱导，分为四个形状：球体，缺口球，大分支和小弦。表面脱氢和氧化几乎是共同的。初始脱氢抑制AHNP的表面层的快速氧化。温度的增加诱导氧化物壳的不稳定性，为氢气泡提供足够的动能。结果，氧化壳破裂，内部氢气气泡物理逸出从纳米颗粒。一些同时凹口出现在壳体中，使其出现在3000k的支支。AHNP爆炸并在3500k中喷射小串原子。我们还研究了不同温度和初始氧密度对AHNP形态的影响。我们的结果强调了纳米颗粒和环境条件的结构演变之间的复杂相互作用。它提供了对金属氢化物纳米颗粒的原子水平脱氢和氧化机理的见解。

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