First-Principles Investigation of Adsorption and Diffusion of Ions on Pristine, Defective and B-doped Graphene

Materials

Wei Wan²  Haidong Wang¹ 

[1]School of Minerals Processing and Bioengineering, Central South University, Changsha 410083, China

[2] E-Mail

关键词: first-principles calculation;    graphene;    defects and B doping;    adsorption energy;    diffusion barrier;    anode materials;   

DOI  :  10.3390/ma8095297

来源: mdpi

【 摘 要 】

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.

【 授权许可】

CC BY   
© 2015 by the authors; licensee MDPI, Basel, Switzerland.