Thermodynamics of Phase Selection in MnO2 Framework Structures through Alkali Intercalation and Hydration
Abstract
While control over crystal structure is one of the primary objectives in crystal growth, the present lack of predictive understanding of the mechanisms driving structure selection precludes the predictive synthesis of polymorphic materials. In this work, we address the formation of off-stoichiometric intermediates as one such handle driving polymorph selection in the diverse class of MnO2-framework structures. Specifically, we build on the recent benchmark of the SCAN functional for the ab initio modeling of MnO2 to examine the effect of alkali-insertion, protonation, and hydration to derive the thermodynamic conditions favoring the formation of the most common MnO2 phases - β, γ, R, α, δ, and λ - from aqueous solution. We explain the phase selection trends through the geometric and chemical compatibility of the alkali cations and the available phases, the interaction of water with the system, and the critical role of protons. Lastly, our results offer both a quantitative synthesis roadmap for this important class of functional oxides, and a description of the various structural phase transformations that may occur in this system.
- Authors:
-
[1];
[1];
- Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Department of Materials Science and Engineering
- Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Department of Materials Science and Engineering; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Science Division
- Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Department of Materials Science and Engineering; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Science Division; Univ. of California, Berkeley, CA (United States). Department of Materials Science and Engineering
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1476462
- Grant/Contract Number:
- AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of the American Chemical Society
- Additional Journal Information:
- Journal Volume: 139; Journal Issue: 7; Related Information: © 2017 American Chemical Society.; Journal ID: ISSN 0002-7863
- Publisher:
- American Chemical Society (ACS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Kitchaev, Daniil A., Dacek, Stephen T., Sun, Wenhao, and Ceder, Gerbrand. Thermodynamics of Phase Selection in MnO2 Framework Structures through Alkali Intercalation and Hydration. United States: N. p., 2017.
Web. doi:10.1021/jacs.6b11301.
Kitchaev, Daniil A., Dacek, Stephen T., Sun, Wenhao, & Ceder, Gerbrand. Thermodynamics of Phase Selection in MnO2 Framework Structures through Alkali Intercalation and Hydration. United States. https://doi.org/10.1021/jacs.6b11301
Kitchaev, Daniil A., Dacek, Stephen T., Sun, Wenhao, and Ceder, Gerbrand. Tue .
"Thermodynamics of Phase Selection in MnO2 Framework Structures through Alkali Intercalation and Hydration". United States. https://doi.org/10.1021/jacs.6b11301. https://www.osti.gov/servlets/purl/1476462.
@article{osti_1476462,
title = {Thermodynamics of Phase Selection in MnO2 Framework Structures through Alkali Intercalation and Hydration},
author = {Kitchaev, Daniil A. and Dacek, Stephen T. and Sun, Wenhao and Ceder, Gerbrand},
abstractNote = {While control over crystal structure is one of the primary objectives in crystal growth, the present lack of predictive understanding of the mechanisms driving structure selection precludes the predictive synthesis of polymorphic materials. In this work, we address the formation of off-stoichiometric intermediates as one such handle driving polymorph selection in the diverse class of MnO2-framework structures. Specifically, we build on the recent benchmark of the SCAN functional for the ab initio modeling of MnO2 to examine the effect of alkali-insertion, protonation, and hydration to derive the thermodynamic conditions favoring the formation of the most common MnO2 phases - β, γ, R, α, δ, and λ - from aqueous solution. We explain the phase selection trends through the geometric and chemical compatibility of the alkali cations and the available phases, the interaction of water with the system, and the critical role of protons. Lastly, our results offer both a quantitative synthesis roadmap for this important class of functional oxides, and a description of the various structural phase transformations that may occur in this system.},
doi = {10.1021/jacs.6b11301},
journal = {Journal of the American Chemical Society},
number = 7,
volume = 139,
place = {United States},
year = {Tue Jan 31 00:00:00 EST 2017},
month = {Tue Jan 31 00:00:00 EST 2017}
}
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