科研之友
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摘要
Rechargeable Mg-ion batteries (MIBs) have attracted extensiveattentiondue to the abundance of magnesium resources and huge superiority inenergy density. But the lack of suitable electrode materials hindersthe realization of MIBs. Herein, the potential of monolayer FeB2 with two-dimensional (2D) structure as anode materials forMIBs has been comprehensively analyzed, and its performance in Li/Na/K/Caions batteries using first-principles calculations has been compared.The results indicate that the adatoms show different adsorption anddiffusion behaviors on the B and Fe sides of FeB2, whichare subject to different electron-accepting abilities of the Fe andB layers. Besides, the FeB2 monolayer possesses a maximumtheoretical capacity of 4152 mAh g(-1) for MIBs, outperformingmost 2D anode materials. The ultrahigh theoretical capacity is attributedto the small lattice mismatch and the free electron gas protectionthat enables the stable adsorption of multilayer Mg atoms on the FeB2 monolayers. Furthermore, the extremely low diffusion barrierand open circuit voltage demonstrate the pre-eminent electrochemicalactivities and performance of the FeB2 monolayer. Thiswork provides valuable options for the design of advanced rechargeablemetal-ion batteries with high capacity and lightweight.
