An Electrochemical Series for Materials

The electrochemical series is a useful tool in electrochemistry, but its effectiveness in materials chemistry is limited by the fact that the standard electrochemical series is based on a relatively small set of reactions, many of which are measured in aqueous solutions. We have used machine learning to create an electrochemical series for inorganic materials from tens of thousands of entries in the Inorganic Crystal Structure Database. We demonstrate that this approach enables the prediction of oxidation states directly from composition in a way that is physically justified, human-interpretable, and more accurate than a state-of-the-art transformer-based neural network model. We present applications of our model to structure prediction, materials discovery, and materials electrochemistry, and we discuss possible additional applications and areas for improvement. To facilitate the use of our approach, we introduce a freely available web site and API.