Recent Advancements Towards Closing the Gap between Electrocatalysis and Battery Science Communities: The Computational Lithium Electrode and Activity–Stability Volcano Plots

• Published in: ChemSusChem 2019-06, Vol.12 (11), p.2330-2344
• Main Author: Exner, Kai S.
• Format: Article
• Language: English
• Subjects: ab initio calculations; Chemical reactions; Communities; Computation; Electrocatalysis; electrochemistry; Electrodes; Interdisciplinary studies; kinetics; Lithium; thermodynamics
• ISSN: 1864-5631; 1864-564X
• DOI: 10.1002/cssc.201900298

Despite of the fact that the underlying processes are of electrochemical nature, electrocatalysis and battery research are commonly perceived as two disjointed research fields. Herein, recent advancements towards closing this apparent community gap by discussing the concepts of the constrained ab initio thermodynamics approach and the volcano relationship, which were originally introduced for studying heterogeneously catalyzed reactions by first‐principles methods at the beginning of the 21st century, are summarized. The translation of the computational hydrogen electrode (CHE) approach or activity‐based volcano plots to a computational lithium electrode (CLiE) or activity–stability volcano plots, respectively, for the investigation of electrode surfaces in batteries may refine theoretical modeling with the aim that enhancements of the underlying concepts are transferred between the research communities. The presented strategy of developing novel approaches by interdisciplinary research activities may trigger further progress of improved theoretical concepts in the near future. Back and forth: The exchange of ideas and concepts between the areas of electrocatalysis and battery science, which are both driven by the applied electrode potential, may result in further progress towards improved theoretical models for the description of electrode surfaces. This process is illustrated by examples of the constrained ab initio thermodynamics approach and the concept of volcano curves.