Theoretical study of graphenylene -like boron phosphide monolayer as an encouraging anode electrode material for...

Through employing first-principles calculations (DFT), compatibility of BP-graphenylene (g-BP) has been assessed for Ca-ion batteries (CIBs). Throughout our assessments, we examine parameters including the adsorption energy (E_ad) of g-BP when combined with Ca adatoms, along with theoretical capacity and diffusion barrier (E_bar) and of Ca²⁺ over such particular surface. Findings reveal that g-BP boasts substantially greater Ca-ion storage capacities at 947.22 mAh/g, surpassing those of conventional graphite anodes and rest of C materials. Additionally, E_bar value for Ca²⁺ has been computed to be 91 meV on g-BP monolayer. Calculated E_bar values align with the theoretically reported range for commercial anodes. Calculated open-circuit voltage (OCV) values correspond to the range 0.2-0.81 V considered suitable for negative electrode materials. Moreover, E_ads values of Ca on the g-BP surface reach as high as -1.59 eV, effectively mitigating the inadvertent decomposition of Ca. Outcomes accentuate the application of the g-BP sheet as a promising candidate for negative electrode materials in CIBs.