First-principles computational investigation of nitrogen-doped carbon nanotubes as anode materials for lithium-ion and potassium-ion batteries.

Zhao, Chengxi, Lu, Yunxiang, Liu, Honglai and Chen, Linjiang ORCID: 0000-0002-0382-5863 (2019) First-principles computational investigation of nitrogen-doped carbon nanotubes as anode materials for lithium-ion and potassium-ion batteries. RSC advances, 9 (30). pp. 17299-17307.

Text
c9ra03235e.pdf - Published version
Download (1MB) | Preview

Official URL: http://dx.doi.org/10.1039/c9ra03235e

Abstract

Significant research efforts, mostly experimental, have been devoted to finding high-performance anode materials for lithium-ion and potassium-ion batteries; both graphitic carbon-based and carbon nanotube-based materials have been generating huge interest. Here, first-principles calculations are performed to investigate the possible effects of doping defects and the varying tube diameter of carbon nanotubes (CNTs) on their potential for battery applications. Both adsorption and migration of Li and K are studied for a range of pristine and nitrogen-doped CNTs, which are further compared with 2D graphene-based counterparts. We use detailed electronic structure analyses to reveal that different doping defects are advantageous for carbon nanotube-based and graphene-based models, as well as that curved CNT walls help facilitate the penetration of potassium through the doping defect while showing a negative effect on that of lithium.

Item Type:	Article
Depositing User:	Symplectic Admin
Date Deposited:	02 Mar 2020 15:27
Last Modified:	18 Jan 2023 23:59
DOI:	10.1039/c9ra03235e
Related URLs:	Author Publisher
URI:	https://livrepository.liverpool.ac.uk/id/eprint/3077453