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Structural and Electronic Properties of Small Stoichiometric (Li 2 O 2 ) n Clusters and Relevance to Li–O 2 Batteries
Journal of Cluster Science ( IF 2.7 ) Pub Date : 2019-11-28 , DOI: 10.1007/s10876-019-01736-z
Zuoliang Gan , Xueling Lei , Binpeng Hou , Min Luo , Shuying Zhong , Chuying Ouyang

Stoichiometric (Li2O2)n clusters (n = 1–6) were systematically studied by density functional theory calculations with hybrid B3LYP functional. The most stable structures of these clusters are triplet except for the Li2O2 monomer. In the Li2O2 monomer, the closed shell singlet is strongly favored. There are superoxide-like characteristics in terms of bond lengths and spin in the stoichiometric peroxide lithium clusters, which may have implications for the formation and decomposition of peroxide lithium in Li–O2 batteries. Furthermore, the growth process of the lowest energy structures of (Li2O2)n clusters is “ring-like” (n = 2) → “rectangle-like” (n = 3,4) → “Y-like” (n = 5) → “disc-like” (n = 6) feature, this growth pattern is in good agreement with the experimental observation at the initial phase of discharge in the Li–O2 battery. In addition, the values of energy gaps for the (Li2O2)n clusters are much smaller than the band gap of bulk phase, and thus the (Li2O2)n cluster can enhance the electron conductivity in the peroxide lithium. The frontier molecular orbitals analysis indicates that there are π* antibonding on the surface of (Li2O2)n clusters, making their structures more stable. Finally, the PES of (Li2O2)n clusters have been simulated, we hope that our simulated PES can be compared with future experimental data.

中文翻译:

化学计量小的(Li 2 O 2)n团簇的结构和电子性质及其与Li–O 2电池的相关性

 利用混合B3LYP泛函通过密度泛函理论计算系统地研究了化学计量(Li 2 O 2n团簇(n = 1-6)。除Li 2 O 2单体外,这些簇的最稳定结构是三重态。在Li 2 O 2单体中,强烈优选闭壳单线态。在化学计量的过氧化物锂簇中,在键长和自旋方面具有超氧化物样特征,这可能对Li-O 2电池中过氧化物锂的形成和分解有影响。此外,(Li 2O 2n个簇是“环状”(n  = 2)→“矩形”(n  = 3,4)→“ Y状”(n  = 5)→“盘状”(n  = 6 )特性,这种生长方式与Li-O 2电池放电初期的实验观察结果非常吻合。此外,(Li 2 O 2n团簇的能隙值远小于体相的带隙,因此(Li 2 O 2n团簇可以增强过氧化锂中的电子电导率。前沿分子轨道分析表明,(Li 2 O 2n团簇表面存在π *反键,使其结构更稳定。最后,对(Li 2 O 2n团簇的PES进行了模拟,我们希望我们的模拟PES可以与未来的实验数据进行比较。
更新日期:2019-11-28
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