Abstract
We performed first-principles calculations to reveal the possibility of applying pristine, defective, and B-doped graphene in feasible negative electrode materials of ion batteries. It is found that the barriers for ions are too high to diffuse through the original graphene, however the reduced barriers are obtained by introducing defects (single vacancy, double vacancy, Stone–Wales defect) in the graphene. Among the three types of defects, the systems with a double vacancy could provide the lowest barriers of 1.49 and 6.08 eV for Li and Na, respectively. Furthermore, for all kinds of B-doped graphene with the vacancy, the systems with a double vacancy could also provide the lowest adsorption energies and diffusion barriers. Therefore, undoped and B-doped graphene with a double vacancy turn out to be the most promising candidates that can replace pristine graphene for anode materials in ion batteries.
Highlights
At present, the rechargeable lithium ion battery (LIB) has been widely used in various types of electronic equipment, it still faces the potential risk of gradually rising cost of lithium [1].the sodium ion battery (SIB), a similar electrochemical system to LIB, has been resurged naturally, because of its lower cost [2,3,4,5,6,7,8,9,10]
Ead “ Esyion Esy Eion where Esy + ion, Esy and Eion are the total energies of the graphene system with a ion(Li or Na), the graphene system and a ion, respectively
It can be found that the diffusion barrier is determined by the size of the open space formed by the defects
Summary
The rechargeable lithium ion battery (LIB) has been widely used in various types of electronic equipment, it still faces the potential risk of gradually rising cost of lithium [1]. The sodium ion battery (SIB), a similar electrochemical system to LIB, has been resurged naturally, because of its lower cost [2,3,4,5,6,7,8,9,10]. Specific capacity of graphite anode (372 mAh/g) is far behind the request of LIBs in the miniaturization of electronic equipment [14,15]. The key point in the development of LIB and SIB technologies is exploring an efficient anode material [16]
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