Formation Energies of the Lithium Intercalations in MoS2

被引：0
|
作者：
Aiyu LI
机构：
来源：
Journal of Materials Science & Technology | 2006年 / 01期
关键词：
Formation energies; MoS2; Li intercalation; ab initio calculation;
D O I：
暂无
中图分类号：
O614.1 [第Ⅰ族金属元素及其化合物];
学科分类号：
摘要：
First-principles calculations have been performed to study the lithium intercalations in MoS2. The formation energies, changes of volumes, electronic structures and charge densities of the lithium intercalations in MoS2 are presented. Our calculations show that during lithium intercalations in MoS2, the lithium intercalation formation energies per lithium atom are between 2.5 eV to 3.0 eV. The volume expansions of MoS2 due to lithium intercalations are relatively small
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页码：40 / 44
页数：5
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