Abstract
Herein, we have carried out a systematic investigation using first-principles calculations on the properties of Li atoms adsorbed on SbP3 monolayer in order to evaluate its pertinence as an anode material for (LIBs). The diffusion barrier value of Li atom on the SbP3 monolayer is around 0.44 eV, which is quite low. The value of OCV of the SbP3 monolayer is moderate and comparable to the commercial anode materials TiO2. Also, the theoretical storage capacity of Li-ion in SbP3 monolayer is 499.36 mAhg−1. Therefore, these findings render the SbP3 monolayer a potential candidate as an efficient anode material for LIBs.
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