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

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.

Adsorption and migration of alkali metals (Li, Na, and K) on pristine and defective graphene surfaces

“…39,40 Heteroatom doping of graphene, including N, B, S, and P, has also been studied. 8,34,36,[41][42][43][44] N doping has shown to improve Na diffusion in bilayer graphene. 8,45 S and P doping could change the electronic character of carbon sheets, whereas B incorporation has shown to lead to a better thermal stability.…”

Biphenylene and Phagraphene as Lithium Ion Battery Anode Materials

“…The eight membered rings are similar to a divacancy which has been found to increase Li capacity. 26,27,[29][30][31][32] membranes have also been the subject of several theoretical studies. [34][35][36][37][38][39] These have mainly focused on the electronic properties of the BP membranes and its ribbons and nanotubes where it was found that the pristine sheet is metallic with no band gap.…”

First-Principles Investigation of Adsorption of Ag on Defected and Ce-doped Graphene

“…A 4 × 4 supercell with a periodic boundary condition along the x-y plane was employed for the infinite graphene sheet model. The vacuum was set with 20 Å in the z direction, which could avoid the interaction between periodic graphene layers [ 40 ]. By removing a chosen C atom in intrinsic graphene, the model of VG was built.…”