2024
DOI: 10.1063/5.0234420
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Be2B monolayer as a well-balanced performance anode for lithium-ion batteries with ultrahigh theoretical capacity and low diffusion barrier

Zheng Lu,
Chun-Sheng Liu,
Xiao-Juan Ye

Abstract: Lithium-ion batteries (LIBs) are the most crucial part of energy storage systems. The lower molar weight of anodes can achieve a higher theoretical capacity. We explore the performance of a Be2B monolayer as an anode for LIBs. By first-principles calculations, we reveal that the Be2B monolayer shows excellent tensile strength, which suggests that it can deal with the volume expansion during the adsorption process. Furthermore, the Be2B monolayer can stably adsorb Li atoms with an adsorption energy of −0.98 eV.… Show more

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