<br/>Advances in energy storage are needed to increase reliability of energy supply. Energy storage technologies including both electrical and chemical storage rely on electrochemical reactions at interfaces. Fundamental understanding of electrochemical reaction mechanisms and relations between activity and stability of advanced materials is a key to moving technologies beyond lithium ion. For example, electrochemical reactions involving oxygen are among the most important for producing chemical fuels and for unlocking the potential for metal-oxygen energy storage. First-principles computational methods are widely used to investigate electrochemical reaction mechanisms. This is enabled by advances in computational methodologies, including highly accurate thermochemistry in Gn theories. Recent computational results using density functional theory methods for electrochemical reactions on novel materials including transition metal dichalcogenides are aiming at overcoming limitations of conventional materials.

First-principles studies of electrochemical reactions at interfaces

2019 Fall National Meeting

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.