Abstract
In present work, anode materials of pristine boron nitride (BN) and its Stone-Wales defect (SW-BN) nanosheets have been studied for calcium ion batteries (CIBs), which include related cell voltage and theoretical capacity attributes, structural geometry variations, and Ca diffusion. Compared with the BN monolayer, Stone-Wales BN has superior conductivity as well as Ca adsorption properties. The more rapid mobility of Ca ion in SW-BN two-dimensional nanosheet is proved by lower diffusion barriers values (0.11 eV). Moreover, SW-BN has a proper open-circuit voltage (OCV) range to be employed as anode materials. The Highest theoretical capacity value of SW-BN could attain to 1162.66 mAh/g, which is about triple more than pristine BN (345 mAh/g). Therefore, anodes constructed by SW-BN nanosheets can be an appropriate option for CIBs.
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