Boron-carbide nanosheets: Promising anodes for Ca-ion batteries

Abstract

• Ca + BC 3 monolayer has changed his semiconductor character to metallic character. • The diffusion energy of Ca, suggesting fast charging/discharging processes. • Ca x BC 3 has small variation of voltage. Over the past decade, a number of studies have been undertaken to develop novel carbon (C)-based anodes in calcium (Ca)-ion batteries. Researchers considered two-dimensional BC 3 monolayers as promising candidates because of their unique mechanical and chemical properties as well as their larger surface area to volume ratio. However, few research has been undertaken to investigate these monolayers. In this paper, the possibility of using the BC 3 monolayer was investigated as an anode material in Ca-ion batteries using first-principles DFT calculations. Based on the results, the Ca storage capacity of BC 3 monolayer was 783 mAh g −1 , and the open-circuit voltage (OCV) was0.027 V, which was low. Also, the adsorption energy of Ca was −2.59 eV, which was low. Moreover, the migration energy barrier of a single Ca atom was 0.147 eV. The findings suggested that the BC 3 monolayer can be used in designing high-performance C-based two-dimensional anode materials in batteries.