BC2N/Graphene Heterostructure as a Promising Anode Material for Rechargeable Li |
您所在的位置：网站首页 › 翻译bc › BC2N/Graphene Heterostructure as a Promising Anode Material for Rechargeable Li |
BC2N/Graphene Heterostructure as a Promising Anode Material for Rechargeable Li
|
We performed density functional calculations to systematically investigate the adsorption and diffusion properties of Li atoms in three different structures of BC2N and the heterostructures (I-BN and I-HH) formed by a combination of BC2N-I and graphene as anode materials. The theoretical calculations predicted that monolayer BC2N-I has a high capacity (546 mAh/g) with an average voltage of 0.32 eV. However, Li adsorptions on the BC2N-II and BC2N-III monolayers are not energetically favorable reactions. After combining with graphene, the capacity of the heterostructure I-BN has been greatly enhanced to 691 mAh/g and the lowest energy barrier of diffusion pathways is also obviously reduced to 0.073 eV. In theory, the fastest Li diffusion mobility in the interface of I-BN is about 6.6 × 102 times faster than that on a BC2N-I sheet at room temperature. In this work, we made a comparison of monolayer BC2N and the heterostructures of BC2N/G, and suggest that I-BN is a promising anode material for lithium-ion batteries due to its high intercalation capacity and fast charge/discharge rates.
中文翻译：
我们进行了密度泛函计算，系统地研究了BC 2 N三种不同结构中的Li原子的吸附和扩散特性，以及由BC 2 N-I和石墨烯组合作为阳极材料形成的异质结构（I-BN和I-HH）。理论计算预测，单层BC 2 N-I具有高容量（546 mAh / g），平均电压为0.32 eV。但是，Li吸附在BC 2 N-II和BC 2上N-III单层不是在能量上有利的反应。与石墨烯结合后，异质结构I-BN的容量已大大提高至691 mAh / g，扩散路径的最低能垒也明显降低至0.073 eV。从理论上讲，在室温下，I-BN界面中最快的Li扩散迁移率比BC 2 N-I片材快约6.6×10 2倍。在这项工作中，我们对单层BC 2 N和BC 2 N / G的异质结构进行了比较，并提出了I-BN由于其高插入容量和快速的充电/放电而成为锂离子电池的有希望的负极材料。费率。 |
【本文地址】
今日新闻 |
推荐新闻 |