Guiding Synthesis of Polymorphs of Materials Using Nanometric Phase Diagrams
Abstract
Conventionally, phase diagrams serve as road maps for the design and synthesis of materials. However, bulk phase diagrams are often not as predictive for the synthesis of nanometric materials, mainly due to the increased significance of surface energy. The change of surface energy can drastically alter the total energy of the nanocrystals and thus yields a polymorph or metastable phase different from the stable phase in bulk, providing a means for controlling the synthesis of metastable phases. To achieve a theoretical and systematical understanding on the polymorphism of nanomaterials, metallic cobalt was chosen as a model system, where the two polymorphs, fcc and hcp phases, can be tuned with 100% selectivity in a solvothermal reaction. Advanced in situ synchrotron X-ray diffraction (XRD) technique and density functional theory (DFT) calculationswere complementarily employed to reveal the size- and surface-dependent polymorphism at nanometer scale. The nanometric phase diagram provides a general predictive approach to guide the synthesis of metastable materials.
- Authors:
-
- Georgia Inst. of Technology, Atlanta, GA (United States)
- Univ. of Maryland, College Park, MD (United States)
- Brookhaven National Lab. (BNL), Upton, NY (United States)
- Argonne National Lab. (ANL), Argonne, IL (United States)
- Publication Date:
- Research Org.:
- Brookhaven National Lab. (BNL), Upton, NY (United States); Argonne National Lab. (ANL), Argonne, IL (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1483244
- Alternate Identifier(s):
- OSTI ID: 1489779
- Report Number(s):
- BNL-209475-2018-JAAM
Journal ID: ISSN 0002-7863
- Grant/Contract Number:
- SC0012704; AC02-06CH11357
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of the American Chemical Society
- Additional Journal Information:
- Journal Volume: 140; Journal Issue: 49; Journal ID: ISSN 0002-7863
- Publisher:
- American Chemical Society (ACS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
Citation Formats
Ma, Xuetian, Nolan, Adelaide M., Zhang, Shuo, Bai, Jianming, Xu, Wenqian, Wu, Lijun, Mo, Yifei, and Chen, Hailong. Guiding Synthesis of Polymorphs of Materials Using Nanometric Phase Diagrams. United States: N. p., 2018.
Web. doi:10.1021/jacs.8b11029.
Ma, Xuetian, Nolan, Adelaide M., Zhang, Shuo, Bai, Jianming, Xu, Wenqian, Wu, Lijun, Mo, Yifei, & Chen, Hailong. Guiding Synthesis of Polymorphs of Materials Using Nanometric Phase Diagrams. United States. https://doi.org/10.1021/jacs.8b11029
Ma, Xuetian, Nolan, Adelaide M., Zhang, Shuo, Bai, Jianming, Xu, Wenqian, Wu, Lijun, Mo, Yifei, and Chen, Hailong. Tue .
"Guiding Synthesis of Polymorphs of Materials Using Nanometric Phase Diagrams". United States. https://doi.org/10.1021/jacs.8b11029. https://www.osti.gov/servlets/purl/1483244.
@article{osti_1483244,
title = {Guiding Synthesis of Polymorphs of Materials Using Nanometric Phase Diagrams},
author = {Ma, Xuetian and Nolan, Adelaide M. and Zhang, Shuo and Bai, Jianming and Xu, Wenqian and Wu, Lijun and Mo, Yifei and Chen, Hailong},
abstractNote = {Conventionally, phase diagrams serve as road maps for the design and synthesis of materials. However, bulk phase diagrams are often not as predictive for the synthesis of nanometric materials, mainly due to the increased significance of surface energy. The change of surface energy can drastically alter the total energy of the nanocrystals and thus yields a polymorph or metastable phase different from the stable phase in bulk, providing a means for controlling the synthesis of metastable phases. To achieve a theoretical and systematical understanding on the polymorphism of nanomaterials, metallic cobalt was chosen as a model system, where the two polymorphs, fcc and hcp phases, can be tuned with 100% selectivity in a solvothermal reaction. Advanced in situ synchrotron X-ray diffraction (XRD) technique and density functional theory (DFT) calculationswere complementarily employed to reveal the size- and surface-dependent polymorphism at nanometer scale. The nanometric phase diagram provides a general predictive approach to guide the synthesis of metastable materials.},
doi = {10.1021/jacs.8b11029},
journal = {Journal of the American Chemical Society},
number = 49,
volume = 140,
place = {United States},
year = {2018},
month = {11}
}
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