Machine Learning the Voltage of Electrode Materials in Metal-Ion Batteries

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66 Scopus citations

Abstract

Machine-learning (ML) techniques have rapidly found applications in many domains of materials chemistry and physics where large data sets are available. Aiming to accelerate the discovery of materials for battery applications, in this work, we develop a tool (http://se.cmich.edu/batteries) based on ML models to predict voltages of electrode materials for metal-ion batteries. To this end, we use deep neural network, support vector machine, and kernel ridge regression as ML algorithms in combination with data taken from the Materials Project database, as well as feature vectors from properties of chemical compounds and elemental properties of their constituents. We show that our ML models have predictive capabilities for different reference test sets and, as an example, we utilize them to generate a voltage profile diagram and compare it to density functional theory calculations. In addition, using our models, we propose nearly 5000 candidate electrode materials for Na- and K-ion batteries. We also make available a web-accessible tool that, within a minute, can be used to estimate the voltage of any bulk electrode material for a number of metal ions. These results show that ML is a promising alternative for computationally demanding calculations as a first screening tool of novel materials for battery applications.

Original languageEnglish
Pages (from-to)18494-18503
Number of pages10
JournalACS Applied Materials and Interfaces
Volume11
Issue number20
DOIs
StatePublished - May 22 2019

Keywords

  • batteries
  • intercalation electrodes
  • machine learning
  • voltage predictor
  • voltage profile diagram
  • web tool

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