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Rational Solid-State Synthesis Routes for Inorganic Materials.

Muratahan Aykol¹, Joseph H Montoya¹, Jens Hummelshøj¹

¹Toyota Research Institute, Los Altos, California 94022, United States.

Journal of the American Chemical Society

|June 11, 2021

Summary

This summary is machine-generated.

This study presents a new method for designing inorganic compound synthesis by predicting reaction success based on crystal energies and properties. It enables efficient planning for novel material discovery.

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Area of Science:

Solid-state chemistry
Materials science
Computational chemistry

Background:

Rational design of inorganic solid-state synthesis remains challenging.
Predicting successful synthesis pathways requires understanding nucleation barriers and phase selectivity.
Existing methods often lack predictive power for diverse inorganic targets.

Purpose of the Study:

To formulate a predictive approach for rational solid-state synthesis of inorganic compounds.
To develop a method for identifying favorable synthesis reactions using computational data.
To demonstrate the application of this approach in reaction planning for various inorganic materials.

Main Methods:

Formulating solid-state synthesis as catalytic nucleation on crystalline reactants.
Approximating nucleation barriers using reaction and interfacial energies derived from high-throughput thermochemical data.
Utilizing structural and interfacial crystal features for energy approximation.
Employing Pareto analysis to identify favorable reactions based on nucleation barriers and phase selectivity.

Main Results:

Demonstrated successful application in reaction planning for LiCoO2, BaTiO3, and YBa2Cu3O7 synthesis.
Extended application to other metal oxides, oxyfluorides, phosphates, and nitrides.
Provided a framework for the retrosynthesis of inorganic compounds.

Conclusions:

The developed approach enables rational design and efficient planning for solid-state inorganic synthesis.
This method facilitates the discovery of new inorganic materials by predicting synthesis success.
The approach offers pathways for the retrosynthesis of complex inorganic compounds.