engleski

Defective h-BN as anode material for alkali ion batteries

The benefits of boron nitride (h-BN) come from its low specific weight, softness and good thermal insulation. We have examined several hexagonal boron nitride (h-BN) configurations as electrodes for Li+, K+, Na+ ion batteries. The first principles calculations based on density functional theory have been used to study structural, electronic and electrochemical properties of h-BN monolayer with various point defects. We have found that for some cases, alkali metal - h-BN structure shows metallic character, which leads to good electrical conductivity, without the change of structural geometry. Specific capacities have been calculated between 127.044 and 762.264 mAh/g, and open circuit voltages between 0.009 and 5.735 V. Our results show that studied materials have characteristics suitable for the electrode based ion batteries and that nowadays easily obtainable h-BN nanosheets can be successfully used in electrochemical energy storage and can be a guide for the fabrication of Li+ and Na+ ion batteries.

DFT, h-BN, energy storage

nije evidentirano