掺杂剂
兴奋剂
材料科学
过渡金属
阴极
锂(药物)
密度泛函理论
空位缺陷
无机化学
硫化物
电子结构
金属
化学物理
电极
物理化学
化学
光电子学
计算化学
冶金
催化作用
结晶学
内分泌学
医学
生物化学
作者
Gaixia Luo,Jijun Zhao,Baolin Wang
摘要
The effects of transition metal (TM) doping on Li-vacancy formation energies and electrode potentials of Li2S cathode materials for lithium batteries are investigated using first-principles calculations with density functional theory. In addition, the geometric and electronic structures for 1.56 at. % Fe-doped lithium sulfide are analyzed to further reveal the TM-doping effect. We find that Evac can be only moderately enhanced by the increasing atomic number of TM dopant. The Evac is lowered from 3.37 eV in pure Li2S to about 1.11–1.23 eV in the Fe-doped compounds. Such decrease can be mainly attributed to the electronic structures. Compared with Li2S, the downtrend of reversible electrode potential (U) value in the Cu-doped systems is indistinctive with increase in the dopant contents.
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