DFT study of h-BN as anode material for Lithium and Sodium storage

Rechargeable metal-ion batteries have outstanding features such as high energy density,good environmental compatibility, and economical and good safety. They are consideredpromising candidates for powering portable devices. Many researches have been done onlithium-ion batteries (LIBs) [۱]. LIBs are widely used due to their good energy density,charging speed, and low discharging speed. Sodium-ion batteries (NIBs) are another typeof secondary batteries that have received much attention of researchers. Sodium isabundantly found in the earth's crust and, like lithium, is in the first group of the periodictable and generally has similar properties to lithium, so a general comparison of these typesof batteries can be very useful. In this research, we investigated hexagonal boron nitride (h-BN) as an anode material for lithium-ion and sodium-ion batteries using density functionaltheory (DFT) [۲]. All our calculations were performed in quantum espresso package [۳].According to Figure ۱, which shows a ۳×۳×۱ supercell, there are three possible sites forlithium and sodium adsorption, and we absorbed lithium and sodium on these three sitesand calculated the adsorption energy on different sites. As can be seen in Table ۱, the mostprobable absorption site for lithium and sodium absorption is the site TH site with adsorptionenergy of -۰.۴۰۸ and -۰.۳۰۵ eV for lithium and sodium, respectively. Lowdin chargeanalysis also shows the amount of charge transferred from lithium and sodium to h-BN [۴],which can be seen in Table ۱. As shown the transferred charge is ۰.۷۸۳ and ۰.۳۸۵ |e| forlithium and sodium, in the TH site, respectively

کلیدواژه ها:

Lithium-ion batteries ، Magnesium-ion batteries ، adsorption energy ، boron nitride ، anode