Songsheng Tao, Jonas Billet, Jonathan De Roo, Simon J. L. Billinge
{"title":"Rapid Modeling of the Local Structure of Metal Oxide Nanoparticles from PDF Data: A Case Study Using TiO2 Nanoparticles","authors":"Songsheng Tao, Jonas Billet, Jonathan De Roo, Simon J. L. Billinge","doi":"10.1021/acs.chemmater.3c03002","DOIUrl":null,"url":null,"abstract":"A detailed workflow is presented for applying attenuated crystal modeling (ACM) of atomic pair distribution functions from TiO<sub>2</sub> nanoparticles to understand the structure and morphology of the nanoparticles. We use small-box modeling approaches with the diffpy<span>-CMI</span>software 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.","PeriodicalId":33,"journal":{"name":"Chemistry of Materials","volume":null,"pages":null},"PeriodicalIF":7.2000,"publicationDate":"2024-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemistry of Materials","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.1021/acs.chemmater.3c03002","RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
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.
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.
京公网安备 11010802042870号
京ICP备2023020795号-1
分享
求助内容：
应助结果提醒方式：
扫码关注我们
