Size-Dependent Thermodynamic Stability of Copper Sulfide Nanoparticles
Source abstract
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.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Quantum Dots Synthesis And Properties · Copper-based nanomaterials and applications · Gold and Silver Nanoparticles Synthesis and Applications
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan 030001, China
National Energy Center for Coal to Clean Fuels, Synfuels China Co., Ltd., Beijing 101400, China
Inner Mongolia University of Technology, Huhhot 010051, China
Institute of Condensed Matter and Nanosciences, Université catholique de Louvain, Louvain-la-Neuve 1348, Belgium
Beijing Advanced Innovation Center for Materials Genome Engineering, Beijing Information Science and Technology University, Beijing 100101, China
School of Computer Science, Beijing Information Science and Technology University, Beijing 100101, China
Funding
National Natural Science Foundation of China · Beijing Advanced Innovation Center for Materials Genome Engineering · Synfuels China, Co. Ltd
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