Journal
IONICS
Volume 14, Issue 3, Pages 197-202Publisher
SPRINGER HEIDELBERG
DOI: 10.1007/s11581-007-0188-6
Keywords
anodes; Li-ion batteries; modeling; electrodes; first-principles DFT
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Li reactivity of the monoclinic NiP(2) electrode is investigated through first-principles density functional theory calculations and local chemical bond analysis. The stability of various Li (x) NiP(2) is studied with respect to the conversion reaction NiP(2) + 6Li -> 2Li(3) + Ni degrees. The T = 0K Li (x)NiP(2) phase stability diagram, as obtained, reveals that several ternary phases of lithium composition Li(2)NiP(2) can be electrochemically achieved upon reduction. They correspond to monoclinic or tetragonal structures in which Ni adopts a square-planar (D(4h)-Li(2)NiP(2)) or a pseudo-tetrahedral (Td-Li(2)NiP(2)) environment. A local chemical bond analysis suggests that D(4h)-Li(2)NiP(2) would result from an interlayer P-P bond breaking induced by a two-phase (P redox) process, while Td-Li(2)NiP(2) would result from a Jahn-Teller distortion associated with a single-phase (Ni-P redox) process.
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