极化子
锂(药物)
化学物理
二聚体
氧气
格子(音乐)
载流子
化学
材料科学
电导率
电子
无机化学
物理化学
光电子学
有机化学
物理
声学
内分泌学
医学
量子力学
作者
Shunning Li,Jian-Bo Liu,Bai-Xin Liu
标识
DOI:10.1021/acs.chemmater.6b05022
摘要
Lithium–air batteries have attracted intense interest due to their high energy density, yet their practical applications are still severely hindered by the low conductivity of lithium peroxide (Li2O2). Here, we perform first-principles calculations on the recently synthesized lithium superoxide (LiO2) which has the potential to replace its peroxide counterpart as the discharge product. Using HSE hybrid functional, we predict an electrical insulating behavior for LiO2. Excess electrons and holes will be localized on the oxygen dimer, thus forming small polarons that can diffuse by hopping between lattice sites. With the calculated concentrations and mobilities of the intrinsic charge carriers, we show that the charge transportation in LiO2 is governed by the migration of hole polarons and positively charged oxygen dimer vacancies. The electronic conductivity associated with polaron hopping (3 × 10–12 S cm–1) exceeds that of Li2O2 by 8 orders of magnitude, while a comparable value (4 × 10–12 S cm–1) is foun...
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