单层BC_7片的储锂容量研究  

Study of Lithium storage capacity on single BC_7 sheet

作　　者：赵银昌[1] 戴振宏[1] 隋鹏飞[1] 王伟田[1] 

机构地区：[1]烟台大学光电信息科学技术学院计算物理实验室,烟台264005

出　　处：《中国科学：物理学、力学、天文学》2013年第9期1052-1056,共5页Scientia Sinica Physica,Mechanica & Astronomica

基　　金：教育部新世纪优秀人才支持计划(编号:NCET-09-0867);山东省自然科学杰出青年基金(编号:JQ200802)资助项目

摘　　要：基于第一性原理密度泛函理论,本文研究了锂离子在单层BC7片两侧的吸附行为.计算结果表明,由于B原子替换了一个C原子,每个BC7原胞缺少一个电子,这使得锂离子和衬底的结合增强,增加了体系的储锂容量.此外,BC7片中符合热力学稳定性的最大储锂容量为1977 mAh/g,对应每8个衬底原子可以有效吸附7个锂离子,形成化学计量比BC7Li7,是石墨储锂容量的5.3倍.所以BC7可以作为高容量锂离子电池的潜在负极材料.Using first principle calculations, we have studied adsorption trend of Li atoms on BC7 sheet. Compared to graphene every eight atoms in BC7 sheet lack a valence electron. This makes a strong binding between Li and BC7 sheet, resulting in increasing of Li storage ability. In addition, meeting the requirement of thermodynamic stability the highest Li storage capacity in single BC7 sheet is 1977 mAh/g. This corresponds to every eight atoms can adsorb seven Li atoms, forming stoichiometric ratio BCTLi7. The value is more than five times of that in graphite. Therefore, as an ideal anode material for Li ion battery BC7 sheet is an excellent substitution.

关 键 词：第一性原理 储锂容量 二维BC7片 石墨烯 

分 类 号：TM912[电气工程—电力电子与电力传动]