Electronic and structural properties of Li n @Be2 B8 (n = 1-14) and Li n @Be2 B36 (n = 1-21) nanoflakes shed light on possible anode materials for Li-based batteries,Journal of Computational Chemistry

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Electronic and structural properties of Li n @Be2 B8 (n = 1-14) and Li n @Be2 B36 (n = 1-21) nanoflakes shed light on possible anode materials for Li-based batteries
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2018-05-03 , DOI: 10.1002/jcc.25234
Moein Goodarzi ₁ , Fariba Nazari _{1,

2} , Francesc Illas ₃

Affiliation

Systematic addition of Li atoms to the Be2B8 and Be2B36 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 Be2B8Lin (n = 1–8) and the Be2B36Lin (n = 1–20) systems, lithium salts are dominant whereas a clear electride feature shows up for Be2B8Lin (n = 9–14) and Be2B36Li21. Addition of hydrogen radicals to these systems shows that the Be2B8Li14 electride becomes a Be2B8Li14H2 hydride electride whereas Be2B36Li21 leads to a Be2B36Li21H salt. Moreover, for the addition of Li atoms to Be2B8 and the Be2B36 backbones, large values of the interaction and of the adsorption energy per Li atom, high specific capacity of Be2B8Li14 and of Be2B36Li21 (1860 and 1017 mAh g−1, 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 Be2B36Li21 and Be2B36 species confirm that boron rich species have potential abilities to be used in the Li‐based battery. © 2018 Wiley Periodicals, Inc.

中文翻译：

Li n @Be2 B8 (n = 1-14) 和 Li n @Be2 B36 (n = 1-21) 纳米薄片的电子和结构特性揭示了锂基电池可能的负极材料

已经通过基于密度泛函理论的计算研究了将锂原子系统地添加到 Be2B8 和 Be2B36 主链上，目的是研究锂基电池可能的负极材料的特性。对于 Be2B8Lin (n = 1–8) 和 Be2B36Lin (n = 1–20) 系统，锂盐占主导地位，而 Be2B8Lin (n = 9–14) 和 Be2B36Li21 则显示出明显的电子特征。向这些系统添加氢自由基表明 Be2B8Li14 电子化物变成 Be2B8Li14H2 氢化物电子化物，而 Be2B36Li21 导致 Be2B36Li21H 盐。此外，对于将锂原子添加到 Be2B8 和 Be2B36 骨架，每个锂原子的相互作用和吸附能的大值，Be2B8Li14 和 Be2B36Li21 的高比容量（1860 和 1017 mAh g-1，分别）和与锂化相关的低电压和平坦电压。同样，与 Be2B36Li21 和 Be2B36 物种中的电子转移相关的相当大的热力学驱动力 (ΔG° = -29.66 kcal/mol) 和小的能量势垒 (ΔG# = 0.26 kcal/mol) 证实了富含硼的物种具有潜在的能力用于锂基电池。© 2018 Wiley Periodicals, Inc.

更新日期：2018-05-03

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