The search of new materials is greatly enhanced by modeling and simulations that can help screening potential stoichiometries and symmetries for favorable metal insertion configurations. Additionally, calculations can help unraveling specific mechanisms taking place in electrode materials. In this presentation I will discuss our results for alkali metal intercalation in graphene derivatives as well as other electrode materials such as BC3, layered TiN2, and TiO2 anatase.

Modeling of electrode materials with density functional theory

256th National Meeting (2018)

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