Issue 31, 2013

Improved performance of graphene doped with pyridinic N for Li-ion battery: a density functional theory model

Abstract

The performance of N-doped graphene on Li-ion battery has been investigated systematically by means of a density functional theory method. Pyridinic N doping, graphitic N atoms and 5-8-5 double vacancies have been selected as the functional defects to study their influence on Li storage compared to the pristine graphene. It has been confirmed that introducing pyridinic N atoms with p-type doping is a suitable method, especially for graphene doped with 4 pyridinic N atoms, whose structural distortion induced by Li intercalation is small and supplies strong force for Li adsorption. The diffusion barrier for this model is lower than for pristine graphene, both for the side and center diffusion routes, contributing to the high mobility. In addition, we point out that the strong catch force for Li will cause more Li to stay on the pyridinic N-doped graphene during the charge–discharge cycles, leading to a faster decrease of capacity compared to pristine graphene.

Graphical abstract: Improved performance of graphene doped with pyridinic N for Li-ion battery: a density functional theory model

Article information

Article type
Paper
Submitted
10 May 2013
Accepted
05 Jun 2013
First published
05 Jun 2013

Phys. Chem. Chem. Phys., 2013,15, 12982-12987

Improved performance of graphene doped with pyridinic N for Li-ion battery: a density functional theory model

X. Kong and Q. Chen, Phys. Chem. Chem. Phys., 2013, 15, 12982 DOI: 10.1039/C3CP51987B

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