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

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 pe...

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Detalles Bibliográficos
Autores principales: Zhao, Chengxi, Lu, Yunxiang, Liu, Honglai, Chen, Linjiang
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2019
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9064600/
https://www.ncbi.nlm.nih.gov/pubmed/35519873
http://dx.doi.org/10.1039/c9ra03235e
Descripción
Sumario: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.