Meimin Hu, Jinjia Liu, Wenping Guo, Xiaotong Liu, Gian-Marco Rignanese, Tao Yang
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引用次数: 0
Abstract
Copper sulfide nanoparticles are extensively employed in the field of functional materials. However, synthesizing the desired nanoparticles in a controlled manner is challenging due to the variety of copper sulfide phases and their potential transformations. Here, we utilize a unified theoretical approach combining a high-throughput computational workflow, ab initio atomistic thermodynamics, and the Wulff theorem to study the thermodynamic stability of copper sulfide nanoparticles. Theoretical size-dependent phase diagrams are constructed for the first time, considering various sulfur chemical potentials. This study unveils the evolution of crystal morphology under varying external conditions and underlines the crucial role of surface energy in maintaining the stability of copper sulfide nanoparticles. Our findings offer a theoretical guide for experimental endeavors aimed at synthesizing the desired surface morphology and phases of copper sulfide nanomaterials.
硫化铜纳米粒子被广泛应用于功能材料领域。然而，由于硫化铜相的多样性及其潜在的转化，以可控的方式合成所需的纳米粒子具有挑战性。在此，我们利用一种统一的理论方法，结合高通量计算工作流程、原子热力学ab initio 和 Wulff 定理来研究硫化铜纳米粒子的热力学稳定性。考虑到各种硫化学势，首次构建了与尺寸相关的理论相图。这项研究揭示了晶体形态在不同外部条件下的演变，并强调了表面能在维持纳米硫化铜颗粒稳定性方面的关键作用。我们的发现为旨在合成硫化铜纳米材料所需的表面形态和相位的实验工作提供了理论指导。
期刊介绍：
The journal Chemistry of Materials focuses on publishing original research at the intersection of materials science and chemistry. The studies published in the journal involve chemistry as a prominent component and explore topics such as the design, synthesis, characterization, processing, understanding, and application of functional or potentially functional materials. The journal covers various areas of interest, including inorganic and organic solid-state chemistry, nanomaterials, biomaterials, thin films and polymers, and composite/hybrid materials. The journal particularly seeks papers that highlight the creation or development of innovative materials with novel optical, electrical, magnetic, catalytic, or mechanical properties. It is essential that manuscripts on these topics have a primary focus on the chemistry of materials and represent a significant advancement compared to prior research. Before external reviews are sought, submitted manuscripts undergo a review process by a minimum of two editors to ensure their appropriateness for the journal and the presence of sufficient evidence of a significant advance that will be of broad interest to the materials chemistry community.
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