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.
Highlights
With the rapid development of the electronics market, the demand for energy has rocketed up, giving rise to acute needs for more, improved energy storage methods
We demonstrate that N-doped carbon nanotubes (CNTs) could be used as a potential anode for potassium-ion batteries (PIBs) from rst-principles
Our results suggest that N5 and N6 CNTs with a smaller tube diameter, having a larger curvature, are better able to facilitate the migration of K through the doping defect
Summary
With the rapid development of the electronics market, the demand for energy has rocketed up, giving rise to acute needs for more, improved energy storage methods. Lithium-ion batteries (LIBs) have been the predominant choice for electronic storage devices, owing to their high power and energy density, since they were rstly commercialized in 1990s by Sony Corporation.[1] lithium is neither regarded as an abundant element nor are its resources evenly distributed around the world.[2,3] This has motivated the pursuit of alternative ion batteries based on earth-abundant alkali metals, such as sodium (Na) and potassium (K). Sodium-ion batteries (SIBs) and potassium-ion batteries (PIBs) have been considered promising alternatives to LIBs on the basis of material abundance and that Na and K are the closest alkali metals to lithium. The common graphite anodes used in LIBs cannot be used in SIBs directly, because the Na–C system lacks suitable binary intercalation compounds.[4] SIBs have, over the years, achieved
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