First-Principles Studies on the Structural Stability of Spinel ZnCo2O4as an Electrode Material for Lithium-ion Batteries.
Systematic first principles calculations were performed for ZnCo2O4to clarify its structural and electronic properties, and particularly the structural stability as an electrode material for lithium-ion batteries. For samples with low Li concentration, e.g., LinZnCo2O4with n < 1, Li atoms take the center of oxygen octahedra and may diffuse rapidly. Structure distortions and volume expansions can be observed in LinZnCo2O4with n > 1 and amorphous structures eventually prevail. The AIMD simulations for Li9ZnCo2O4suggest the formation of Li2O, Co3O4and LiZn local compounds or alloys. In particular, the formation of Zn-Co aggregations and the losing of ZnO pairs are identified as the possible reasons that are responsible to the Li capacity fading in ZnCo2O4anodes.
Beijing Computational Science Research Center, Beijing 100193, China.
Wei-Wei
WW
Liu
Chengdu Green Energy and Green Manufacturing Technology R&D Center, Chengdu, Sichuan, 610207, China.
M T
MT
Jin
Sichuan New Material Research Center, Mianyang, 621000, Sichuan, China.|Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang, 621900, Sichuan, China.
W M
WM
Shi
Sichuan New Material Research Center, Mianyang, 621000, Sichuan, China.|Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang, 621900, Sichuan, China.
J G
JG
Deng
Beijing Computational Science Research Center, Beijing 100193, China.
Woon-Ming
WM
Lau
Beijing Computational Science Research Center, Beijing 100193, China.|Chengdu Green Energy and Green Manufacturing Technology R&D Center, Chengdu, Sichuan, 610207, China.
Y N
YN
Zhang