Abstract
In this research, the possibility of using the calix[4]pyridine as anode of Li and Na ion battery was studied by B3LYP, CAM-B3LYP and M062X methods and 6-311G(d,p) basis set. So, the interaction of Li/Na atoms and Li+/Na+ cations with calix[4]pyridine was calculated. The suitability of this molecule for use as an anode of lithium ion and sodium ion batteries was shown. The significant higher magnitude of the adsorption energy of lithium and sodium (Li+/Na+) cations compared to the corresponding atoms (Li/Na) is quite evident. Additionally, in presence of lithium and sodium atoms, substantial narrowing of Eg of calix[4]pyridine molecules was observed. However, in presence of their cations slight change in Eg was observed (-3.4% and 0.3% for Li+ and Na+ ions respectively). Finally, the value of about 2.56 V was obtained for the cell voltage of Li+/calix[4]pyridine and Na+/calix[4]pyridine, which illustrates highly advantageous performance of calix[4]pyridine as an anode.
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