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First-principles study of transition metal doped Li2S as cathode materials in lithium batteries
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. &percent; 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.
First-principles study of transition metal doped Li2S as cathode materials in lithium batteries
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. &percent; 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.
First-principles study of transition metal doped Li2S as cathode materials in lithium batteries
Luo, Gaixia (author) / Zhao, Jijun (author) / Wang, Baolin (author)
Journal of Renewable and Sustainable Energy ; 4 ; 063128-
2012-11-01
7 pages
Article (Journal)
Electronic Resource
English
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