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Cited by 117Machine Learning in Materials ScienceThermal and Kinetic AnalysisInorganic Chemistry and Materials

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Rational Solid-State Synthesis Routes for Inorganic Materials

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Aykol, Muratahan, Montoya, Joseph H., Hummelshøj, Jens·2021·Journal of the American Chemical Society
DOI 10.1021/jacs.1c04888

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Abstract

Rational solid-state synthesis of inorganic compounds is formulated as catalytic nucleation on crystalline reactants, where contributions of reaction and interfacial energies to the nucleation barriers are approximated from high-throughput thermochemical data, and structural and interfacial features of crystals, respectively. Favorable synthesis reactions are then identified by a Pareto analysis of relative nucleation barriers and phase-selectivities of reactions leading to the target. We demonstrate the application of this approach in reaction planning for solid-state synthesis of a range of compounds, including the widely-studied oxides LiCoO2, BaTiO3 and YBa2Cu3O7, as well as other metal oxide, oxyfluoride, phosphate and nitride targets. Pathways for enabling retrosynthesis of inorganics are also discussed.

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  • The experimental strategy is impractical to scale owing to costs, throughput and synthesis complications.

    “However, this strategy is impractical to scale owing to costs, throughput and synthesis complications19.”

    From Scaling deep learning for materials discovery (2023) · cites this paper as [19]

    The section headed “Majority of these reactions are likely to be impractical simply based on what is available to” says that many candidate synthesis reactions are impractical because suitable reactants may not be readily accessible. “Solid-state retrosynthetic pathways” also describes complications from making intermediates and transporting material between solids. Neither passage says that an experimental strategy is impractical to scale because of costs or throughput. (LLM, conf=0.76)

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Metadata

Authors
Aykol, M., Montoya, J. H., & Hummelshøj, J.
Affiliations
Toyota Research Institute (US)
Corresponding author
Aykol, Muratahan
ORCID
Venue
Journal of the American Chemical Society
Publisher
American Chemical Society (ACS)
Published
2021-06-11
Volume
143
Issue
24
Pages
9244-9259
ISSN
  • 0002-7863 (ISSN-L)
  • 1520-5126
DOI
10.1021/jacs.1c04888
OpenAlex
W3168446231
Cited by
117
References
4
Citations by year
2026: 22 · 2025: 22 · 2024: 25 · 2023: 26 · 2022: 18 · 2021: 4
FWCI
5.20
Type
journal article
Language
en
Open access
Licence
Locations
  • Journal of the American Chemical Society (publishedVersion)
  • ChemRxiv (acceptedVersion, cc-by-nc-nd)
  • PubMed (publishedVersion)
  • Figshare (submittedVersion, cc-by-nc-nd)
Topics
  • Physical Sciences › Materials Science › Materials Chemistry › Machine Learning in Materials Science
  • Physical Sciences › Materials Science › Materials Chemistry › Thermal and Kinetic Analysis
  • Physical Sciences › Chemistry › Inorganic Chemistry › Inorganic Chemistry and Materials
Keywords
solid-state synthesis, nucleation barrier, interfacial energy, Pareto analysis, phase selectivity, inorganic materials, LiCoO2, barium titanate, YBa2Cu3O7-δ, metal oxides, oxyfluorides, phosphate, nitrides, retrosynthesis

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