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Formation Energies of the Lithium Intercalations in MoS2

Aiyu LI , Huiying LIU , Zizhong ZHU , Meichun HUANG , Yong YANG

材料科学技术（英）

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.

关键词: Formation energies , MoS2 , Li嵌入 , 从头计算

Ab initio Calculations of the Formation Energies of Lithium Intercalations in SnSb

Zhufeng HOU , Aiyu LI , Zizhong ZHU , Meichun HUANG , Yong YANG

材料科学技术（英）

SnSb has attracted a great attention in recent investigations as an anode material for Li ion batteries. The formation energies and electronic properties of the Li intercalations in SnSb have been calculated within the framework of local density functional theory and the first-principles pseudopotential technique. The changes of volumes, band structures, charge density analysis and the electronic density of states for the Li intercalations are presented. The results show that the average Li intercalation formation energy per Li atom is around 2.7 eV.

关键词: SnSb , null , null , null

Formation Energies of the Lithium Intercalations in MoS2

材料科学技术（英）

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