Berenjaghi Hoda Mousavi, Mansouri Sakineh, Beheshtian Javad
Department of Chemistry, Central Tehran Branch, Islamic Azad University, Tehran, Iran.
Department of Chemistry, Faculty of Science, Shahid Rajaee Teacher Training University, Tehran, Iran.
J Mol Model. 2021 May 14;27(6):168. doi: 10.1007/s00894-021-04790-5.
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.
尽管锂离子电池被广泛应用于各种用途，但它们存在安全问题、成本高和寿命短的缺点。由于钾的广泛可得性、低成本和无毒，钾离子电池（PIBs）可以替代锂离子电池使用。在此，使用色散校正的B3LYP计算来探索原始碳纳米锥（CNC）及其B和N掺杂模型在PIBs中的潜在应用。K阳离子和K原子吸附在CNC顶点环的中心，吸附能分别为-19.3和-9.0 kcal/mol。CNC作为阳极材料产生的电池电压为0.44 V，非常小。我们表明，用富电子的N原子取代CNC的一些C原子会使纳米锥更适合在PIBs中应用，而B掺杂会显著降低电池电压。在PIBs中，所考虑的纳米锥产生的电池电压顺序如下：N-CNC（1.24 V）＞CNC（0.45 V）＞＞B-CNC（~0.24 V）。这项工作表明，N-CNC可能是一种有前途的PIBs电极材料。
