First-principles computational investigation of nitrogen-doped carbon nanotubes as anode materials for lithium-ion and potassium-ion batteries. Issue 30 (3rd June 2019)

• Record Type: Journal Article
• Authors: Zhao, Chengxi; Lu, Yunxiang; Liu, Honglai; Chen, Linjiang
• Is Part Of: RSC advances. Volume 9:Issue 30(2019)
• Page Start: 17299
• Page End: 17307
• Publication Date: 2019-06-03
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1039/c9ra03235e
• Languages: English
• ISSNs: 2046-2069

Abstract

Abstract : First-principles simulations reveal atomistic mechanisms for adsorption and migration of lithium and potassium on nitrogen-doped carbon nanotubes. 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.