Electronic and structural properties of Li @Be B (n = 1-14) and Li @Be B (n = 1-21) nanoflakes shed light on possible anode materials for Li-based batteries.

Systematic addition of Li atoms to the Be B and Be B 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 B Li (n = 1-8) and the Be B Li (n = 1-20) systems, lithium salts are dominant whereas a clear electride feature shows up for Be B Li (n = 9-14) and Be B Li . Addition of hydrogen radicals to these systems shows that the Be B Li electride becomes a Be B Li H hydride electride whereas Be B Li leads to a Be B Li H salt. Moreover, for the addition of Li atoms to Be B and the Be B backbones, large values of the interaction and of the adsorption energy per Li atom, high specific capacity of Be B Li and of Be B Li (1860 and 1017 mAh g , respectively) and low and flat voltage associated with lithiation have been found. Likewise, the considerable thermodynamic driving force (ΔG° = -29.66 kcal/mol) and the small energy barrier ( ΔG# = 0.26 kcal/mol) associated with electron transfer in Be B Li and Be B species confirm that boron rich species have potential abilities to be used in the Li-based battery. © 2018 Wiley Periodicals, Inc.