Density Functional Theory Modeling of Boron-Doped Graphene Flakes for Electrochemical Storage Applications

Abstract

In recent years, electrochemical energy storage devices such as lithium ion batteries and lithium sulfur batteries have been intensively developed to meet the increasing demand for portable electronic devices and electric vehicles. Despite such considerable efforts, the performance of the batteries is still limited by the cell voltage drop which is observed during the charging/discharging cycles. Therefore, a suitable methodology need to be systematically developed to design promising cathode material candidates with high redox potentials and thereby inherently maximize the cell voltage. Well-designed materials should be able to not only have the high onset redox potentials but also sustain the high redox potentials without significant voltage drops during the discharging process. In this work, a series of boron-doped graphene materials with various boron concentrations and distributions are designed and investigated using density functional theory modeling. It is stressed in this work that the redox and electronic properties can be tailored by the boron atoms doped on the graphene flakes. This provides better understanding of the redox property of the boron-doped graphene flakes and offers valuable information for the high-performance material design in electrochemical energy storage devices.