Electronic and structural properties of Li n @Be 2 B 8 ( n = 1–14) and Li n @Be 2 B 36 ( n = 1–21) nanoflakes shed light on possible anode materials for Li‐based batteries

Systematic addition of Li atoms to the Be 2 B 8 and Be 2 B 36 backbones has been studied by density functional theory‐based calculations with the aim to investigate properties of interest on possible anode materials for Li‐based batteries. For the Be 2 B 8 Li n ( n  = 1–8) and the Be 2 B 36 Li n ( n  = 1–20) systems, lithium salts are dominant whereas a clear electride feature shows up for Be 2 B 8 Li n ( n  = 9–14) and Be 2 B 36 Li 21 . Addition of hydrogen radicals to these systems shows that the Be 2 B 8 Li 14 electride becomes a Be 2 B 8 Li 14 H 2 hydride electride whereas Be 2 B 36 Li 21 leads to a Be 2 B 36 Li 21 H salt. Moreover, for the addition of Li atoms to Be 2 B 8 and the Be 2 B 36 backbones, large values of the interaction and of the adsorption energy per Li atom, high specific capacity of Be 2 B 8 Li 14 and of Be 2 B 36 Li 21 (1860 and 1017 mAh g −1 , respectively) and low and flat voltage associated with lithiation have been found. Likewise, the considerable thermodynamic driving force (Δ G ° = −29.66 kcal/mol) and the small energy barrier ( Δ G #  = 0.26 kcal/mol) associated with electron transfer in Be 2 B 36 Li 21 and Be 2 B 36 species confirm that boron rich species have potential abilities to be used in the Li‐based battery. © 2018 Wiley Periodicals, Inc.