Rapid Modeling of the Local Structure of Metal Oxide Nanoparticles from PDF Data: A Case Study Using TiO2 Nanoparticles

IF 7.2 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Chemistry of Materials Pub Date : 2024-10-18 DOI:10.1021/acs.chemmater.3c03002

Songsheng Tao, Jonas Billet, Jonathan De Roo, Simon J. L. Billinge

引用次数: 0

Abstract

A detailed workflow is presented for applying attenuated crystal modeling (ACM) of atomic pair distribution functions from TiO₂ nanoparticles to understand the structure and morphology of the nanoparticles. We use small-box modeling approaches with the diffpy-CMIsoftware program. The modeling reveals that all synthesis conditions yield nanoparticles with a majority bronze phase and a minority anatase phase, with the synthesis temperature affecting the proportion of impurity phase and the size of the nanoparticles. The fast, straightforward, and reliable workflow is widely applicable for modeling PDFs of most inorganic nanoparticles as long as hypothesized ACM models are available, providing a helpful guide for researchers to analyze the structure of nanoparticles from PDF data.

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从 PDF 数据快速建模金属氧化物纳米粒子的局部结构：使用二氧化钛纳米粒子的案例研究

本文介绍了应用二氧化钛纳米粒子原子对分布函数衰减晶体建模 (ACM) 来了解纳米粒子结构和形态的详细工作流程。我们使用 diffpy-CMI 软件程序进行小盒子建模。建模结果表明，所有合成条件下得到的纳米粒子都是青铜相占大多数，锐钛矿相占少数，合成温度会影响杂质相的比例和纳米粒子的尺寸。只要有假定的 ACM 模型，该快速、直接、可靠的工作流程可广泛应用于大多数无机纳米粒子的 PDF 建模，为研究人员从 PDF 数据分析纳米粒子结构提供了有益的指导。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Chemistry of Materials 工程技术-材料科学：综合

CiteScore

14.10

自引率

5.80%

发文量

929

审稿时长

1.5 months

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.