ArticleJournal of molecular modeling2021
A DFT study on the potential application of pristine, B and N doped carbon nanocones in potassium-ion batteries.
Article in Journal of molecular modeling, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed.
- A Computational Approach for Graphene Doped with N,P,B Structures as Possible Electrode Materials for Potassium Ion Batteries (PIBs): A DFT Investigation.Micromachines · 2025Article
- Recent progress and challenges in potassium-ion battery anodes: towards high-performance electrodes.Science and technology of advanced materials · 2025Review
- Electronic Structure of Pentagonal Carbon Nanocones: An ab Initio Study.The journal of physical chemistry. A · 2023Article
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Authors and funding
3 authors.
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No grant is acknowledged in the PubMed record.
Abstract
Although lithium-ion batteries are broadly applied for various purposes, they suffer from safety problems, high cost, and short life. Due to widespread availability, low cost, and nontoxicity of potassium, potassium ion batteries (PIBs) can be applied instead of lithium-ion batteries. Here, dispersion-corrected B3LYP calculations were used to explore potential application of pristine carbon nanocone (CNC) as well as its B- and N-doped models in PIBs. The K cation and K atom were adsorbed onto the center of the apex ring of CNC, and the energies of adsorption were - 19.3 and - 9.0 kcal/mol. The CNC creates a cell voltage of 0.44 V as an anode material which is very small. We showed that substituting some C atoms of CNC by the electron-rich N atoms makes the nanocone more appropriate for application in the PIBs, while B-doping meaningfully decreases the cell voltage. The cell voltage created by the considered nanocones in the PIBs has the following order: N-CNC (~ 1.24 V) > CNC (~ 0.45 V) > > B-CNC (~ 0.24 V). This work illustrated that the N-CNC may be a promising electrode material for PIBs.
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