Sodium storage via single epoxy group on graphene - The role of surface doping

TL;DR

This study uses DFT calculations to explore how doping graphene with boron or nitrogen influences sodium atom interactions with epoxy groups, revealing potential for improved sodium-ion battery anodes.

Contribution

It provides atomic-level insights into how surface doping modifies sodium adsorption on epoxy-functionalized graphene, guiding the design of better energy storage materials.

Findings

Dopants enhance sodium adsorption on epoxy-graphene.

Doped epoxy-graphene shows improved thermodynamic stability for Na storage.

Controlled oxidation of doped graphene can optimize anode performance.

Abstract

Due to its unique physical and chemical properties, graphene is being considered as a promising material for energy conversion and storage applications. Introduction of functional groups and dopants on/in graphene is a useful strategy for tuning its properties. In order to fully exploit its potential, atomic-level understanding of its interaction with species of importance for such applications is required. We present a DFT study of the interaction of sodium atoms with epoxy-graphene and analyze how this interaction is affected upon doping with boron and nitrogen. We demonstrate how the dopants, combined with oxygen-containing groups alter the reactivity of graphene towards Na. Dopants act as attractors of epoxy groups, enhancing the sodium adsorption on doped oxygen-functionalized graphene when compared to the case of non-doped epoxy-graphene. Furthermore, by considering thermodynamics of the Na interaction with doped epoxy-graphene it has been concluded that such materials are good candidates for Na storage applications. Therefore, we suggest that controlled oxidation of doped carbon materials could lead to the development of advanced anode materials for rechargeable Na-ion batteries.