基于BC_(3)NT的混合系锂空气电池正极第一性原理研究  

First-principles study on positive electrode of hybrid lithium-air battery based on BC_(3)NT

作　　者：王玉阳 喻明富 张添昱 李洁 李强 孙红[1] WANG Yu-Yang;YU Ming-Fu;ZHANG Tian-Yu;LI Jie;LI Qiang;SUN Hong(School of Mechanical Engineering,Shenyang Jianzhu University,Shenyang 110168,China)

机构地区：[1]沈阳建筑大学机械工程学院,沈阳110168

出　　处：《原子与分子物理学报》2022年第3期143-151,共9页Journal of Atomic and Molecular Physics

摘　　要：文章采用第一性原理,利用掺杂硼的碳纳米管(BC_(3)NT)容易产生拓扑缺陷的特点,将其用作混合系锂空气电池正极材料,研究了BC_(3)NT拓扑缺陷电子性质及氧分子吸附.结果表明:BC_(3)NT产生的拓扑缺陷使得氧气在纳米管外表面吸附更加稳定,且缺陷环越大,吸附越稳定.七元环缺陷、八元环缺陷分别会使氧气在纳米管外表面发生半解离吸附和完全解离吸附,有利于氧还原反应的发生;通过布居分析电荷转移进一步验证了缺陷环越大,转移电荷越多,吸附越稳定. BC_(3)NT能增强对氧分子的解离吸附能力,有利于氧还原反应的进行.该材料适合用作混合系锂空气电池正极,有利于提高其性能.In this paper, the effects of the topological defects of boron-doped carbon nanotubes(BC_(3)NT) on the electronic property and oxygen adsorption capacity of hybrid lithium-air batteries were studied by first principles. Results showed that the BC_(3)NT with topology defects improved the adsorption capacity of oxygen in the nanotube surface. The larger the defect ring, the more the transferred charge and the more stable the adsorption. It is concluded that BC_(3)NT can enhance the ability of adsorption of oxygen molecules, which is beneficial to the oxygen reduction reaction. The material is suitable to be used as the positive electrode of hybrid lithium-air battery, which is helpful to improve its performance.

关 键 词：混合系锂空气电池 BC_(3)NT 第一性原理 氧吸附 

分 类 号：O646[理学—物理化学]