C10F as a potential anode material for alkali-ion batteries; a quantum chemical approach

Abstract

Using DFT and DLPNO-CCSD(T) calculations, we explored electronic and energetic properties of F doped carbyne C10 ring to form C10F complex and its potential application as anode material in alkali-ion batteries. The adsorption of alkali metal (AM/AM+) is investigated on C10F complex. The adsorption free energies of K and K+ are –0.75 and –77.34 kcal mol−1, respectively which give rise to cell voltage (Vcell) of 3.32 V. The electrochemical cell volage for Li/Li + and Na/Na + are 3.12 V and 2.80 V, respectively. A large storage capacity of 579 mAh g−1 is achieved for all three studied LIBs, SIBs, and KIBs. These results present C10F complex as a promising anode material for alkali-ion batteries.