Journal
CHEMISTRY OF MATERIALS
Volume 27, Issue 10, Pages 3763-3768Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.chemmater.5b01132
Keywords
-
Funding
- program Understanding Charge Separation and Transfer at Interfaces in Energy Materials (EFRC:CST) an Energy Frontier Research Center - US Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0001091]
- Welch Foundation [F-1841, F-1066]
Ask authors/readers for more resources
The Prussian Blue analog, NaxFeMn(CN)(6), is a potential new cathode material for Na-ion batteries. During Na intercalation, the dehydrated material exhibits a monoclinic to rhombohedral phase transition, while the hydrated material remains in the monoclinic phase. With density functional theory calculations, the phase transition is explained in terms of a competition between Coulomb attraction, Pauli repulsion, and d-pi covalent bonding. The interstitial Na cations have a strong Coulomb attraction to the N anions in the host material, which tend to bend the Mn-N bonds and reduce the volume of the structure. The presence of lattice H2O enhances the Pauli repulsion so that the volume reduction is suppressed. The calculated volume change, as it depends upon the presence of lattice H2O, is consistent with experimental measurements. Additionally, a new LiFeMn(CN)(6) phase is predicted where MnN6 octahedra decompose into LiN4 and MnN4 edge-sharing tetrahedra.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available