Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 114, Issue 10, Pages 4756-4759Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp911746g
Keywords
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Funding
- Swiss National Science Foundation [100020-112318]
- National Science Foundation Of China [10604023]
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The electronic Structures of bulk and (001) Surfaces of lambda-MnO2 and LiMn2O4 have been Studied with density functional theory. In lambda-MnO2 the Mn oxidation state is +4 both in the bulk and at the (001) surface. In LiMn2O4, however, Mn atoms exhibit mixed Mn3+/Mn4+ oxidation states in the bulk, while Only Mn3+ at the (001) Surface, due to lower coordination with 0 atoms. The technically undesired Mn3+ ions form Lit LixN4Mn2O4 (001) even for very small Li concentrations. Upon covering the LiMn2O4 (001) Surface with Al2O3, the oxidation state Of Surface Mn atoms changes from +3 to +4, which explains the improved performance of coated LiMn2O4 cathodes in Li-ion batteries.
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