Theoretical and Computational Chemistry

Rational Solid-State Synthesis Routes for Inorganic Materials



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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Supplementary material

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SynthesisPlanning SI