Inverse Design of MXenes for High-Capacity Energy Storage Materials Using Multi-Target Machine Learning

Sichao Li, Amanda S. Barnard*

*Corresponding author for this work

    Research output: Contribution to journalArticlepeer-review

    36 Citations (Scopus)

    Abstract

    There is significant interest in discovering high-capacity battery materials, prompting the investigation of the electrochemical energy storage potential of the two-dimensional early transition metal carbides known as MXenes. Predicting the relationship between the composition of a MXene and electrochemical properties is a focus of considerable research. In this paper we classify the specific MXene chemical formula using a new categorical descriptor and simultaneously predict multiple target electrochemical properties. We then invert the design challenge and predict the formula for MXenes based on a set of battery performance criteria. This approach involves a workflow that includes multi-target regression and multi-target classification, focusing on the physicochemical features most pertinent to battery design. The final inverse model recommends Li2M2C and Mg2M2C (M = Sc, Ti, Cr) as candidates for more focused research, based on desirable ranges of gravimetric capacity, voltage, and induced charge.

    Original languageEnglish
    Pages (from-to)4964-4974
    Number of pages11
    JournalChemistry of Materials
    Volume34
    Issue number11
    DOIs
    Publication statusPublished - 14 Jun 2022

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