Journal
ADVANCED FUNCTIONAL MATERIALS
Volume 23, Issue 44, Pages 5530-5535Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/adfm.201301205
Keywords
structure-property relationships; spinel transition metal oxides; oxygen vacancies; energy storage
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Funding
- Laboratory-Directed Research and Development Program at Pacific Northwest National Laboratory (PNNL)
- DOE [DE-AC05-76RL01830]
- EPSRC [EP/F067496, EP/H018328/1]
- Engineering and Physical Sciences Research Council [EP/F067496/1] Funding Source: researchfish
- EPSRC [EP/F067496/1] Funding Source: UKRI
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This study presents a microscopic model for the correlation between the concentration of oxygen vacancies and voltage suppression in high voltage spinel cathodes for Li-ion batteries. Using first principles simulations, it is shown that neutral oxygen vacancies in LiNi0.5Mn1.5O4- promote substitutional Ni/Mn disorder and the formation of Ni-rich and Ni-poor regions. The former trap oxygen vacancies, while the latter trap electrons associated with these vacancies. This leads to the creation of deep and shallow Mn3+ states and affects the stability of the lattice Li ions. Together, these two factors result in a characteristic profile of the voltage dependence on Li content. This insight provides guidance for mitigating the voltage suppression in LiNi0.5Mn1.5O4 and other cathodes.
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