Redox mechanism in the NiP2 electrode for Li-ion batteries:: A DFT study coupled with local chemical bond analyses

被引:9
作者
Bernardi, J. [1 ]
Lemoigno, F. [1 ]
Doublet, M. -L. [1 ]
机构
[1] Univ Montpellier 2, Inst Charles Gerhardt CNRS UMII ENSCM UMI, F-34095 Montpellier, France
关键词
anodes; Li-ion batteries; modeling; electrodes; first-principles DFT;
D O I
10.1007/s11581-007-0188-6
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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.
引用
收藏
页码:197 / 202
页数:6
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