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Effects of surface stability on the morphological transformation of metals and metal oxides as investigated by first-principles calculations

机译：通过第一性原理计算研究的表面稳定性对金属和金属氧化物形态转变的影响

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摘要

Morphology is a key property of materials. Owing to their precise structure and morphology, crystals and nanocrystals provide excellent model systems for joint experimental and theoretical investigations into surface-related properties. Faceted polyhedral crystals and nanocrystals expose well-defined crystallographic planes depending on the synthesis method, which allow for thoughtful investigations into structure-reactivity relationships under practical conditions. This feature article introduces recent work, based on the combined use of experimental findings and first-principles calculations, to provide deeper knowledge of the electronic, structural, and energetic properties controlling the morphology and the transformation mechanisms of different metals and metal oxides: Ag, anatase TiO2, BaZrO3, and alpha-Ag2WO4. According to the Wulff theorem, the equilibrium shapes of these systems are obtained from the values of their respective surface energies. These investigations are useful to gain further understanding of how to achieve morphological control of complex three-dimensional crystals by tuning the ratio of the surface energy values of the different facets. This strategy allows the prediction of possible morphologies for a crystal and/or nanocrystal by controlling the relative values of surface energies.
机译：形态是材料的关键特性。由于其精确的结构和形态，晶体和纳米晶体为表面相关性能的联合实验和理论研究提供了出色的模型系统。取决于合成方法，多面多面体晶体和纳米晶体会暴露出清晰的晶体平面，从而可以在实际条件下对结构-反应性关系进行深入研究。这篇专题文章基于实验结果和第一性原理计算的结合，介绍了最近的工作，以提供有关控制不同金属和金属氧化物的形态和转化机理的电子，结构和高能特性的更深入的知识锐钛矿型TiO2，BaZrO3和α-Ag2WO4。根据沃夫夫定理，这些系统的平衡形状是从它们各自的表面能的值获得的。这些研究有助于进一步了解如何通过调整不同面的表面能值的比率来实现复杂的三维晶体的形态控制。该策略允许通过控制表面能的相对值来预测晶体和/或纳米晶体的可能形态。

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