title: Kinetics Tuning of Li-Ion Diffusion in Layered Li(NixMnyCoz)O2.
abstract: Using ab initio calculations combined with experiments, we clarified how the kinetics of Li-ion diffusion can be tuned in LiNixMnyCozO2 (NMC, x + y + z = 1) materials. It is found that Li-ions tend to choose oxygen dumbbell hopping (ODH) at the early stage of charging (delithiation), and tetrahedral site hopping (TSH) begins to dominate when more than 1/3 Li-ions are extracted. In both ODH and TSH, the Li-ions surrounded by nickel (especially with low valence state) are more likely to diffuse with low activation energy and form an advantageous path. The Li slab space, which also contributes to the effective diffusion barriers, is found to be closely associated with the delithiation process (Ni oxidation) and the contents of Ni, Co, and Mn.
authors.affiliation: †School of Advanced Materials, Peking University, Shenzhen Graduate School, Shenzhen 518055, People's Republic of China.
authors.forename: Yi
authors.initials: Y
authors.lastname: Wei
authors.affiliation: †School of Advanced Materials, Peking University, Shenzhen Graduate School, Shenzhen 518055, People's Republic of China.
authors.forename: Jiaxin
authors.initials: J
authors.lastname: Zheng
authors.affiliation: †School of Advanced Materials, Peking University, Shenzhen Graduate School, Shenzhen 518055, People's Republic of China.
authors.forename: Suihan
authors.initials: S
authors.lastname: Cui
authors.affiliation: †School of Advanced Materials, Peking University, Shenzhen Graduate School, Shenzhen 518055, People's Republic of China.
authors.forename: Xiaohe
authors.initials: X
authors.lastname: Song
authors.affiliation: †School of Advanced Materials, Peking University, Shenzhen Graduate School, Shenzhen 518055, People's Republic of China.
authors.forename: Yantao
authors.initials: Y
authors.lastname: Su
authors.affiliation: †School of Advanced Materials, Peking University, Shenzhen Graduate School, Shenzhen 518055, People's Republic of China.
authors.forename: Wenjun
authors.initials: W
authors.lastname: Deng
authors.affiliation: †School of Advanced Materials, Peking University, Shenzhen Graduate School, Shenzhen 518055, People's Republic of China.
authors.forename: Zhongzhen
authors.initials: Z
authors.lastname: Wu
authors.affiliation: †School of Advanced Materials, Peking University, Shenzhen Graduate School, Shenzhen 518055, People's Republic of China.
authors.forename: Xinwei
authors.initials: X
authors.lastname: Wang
authors.affiliation: ‡Shenzhen Tianjiao Technology Development Co., Ltd., Shenzhen 518119, People's Republic of China.
authors.forename: Weidong
authors.initials: W
authors.lastname: Wang
authors.affiliation: §Shenzhen OptimumNano Energy Co., Ltd., Shenzhen 518118, People's Republic of China.
authors.forename: Mumin
authors.initials: M
authors.lastname: Rao
authors.affiliation: †School of Advanced Materials, Peking University, Shenzhen Graduate School, Shenzhen 518055, People's Republic of China.
authors.forename: Yuan
authors.initials: Y
authors.lastname: Lin
authors.affiliation: ∥Environmental Molecular Science Laboratory, Pacific Northwest National Laboratory, 902 Battelle Boulevard, Richland, Washington 99352, United States.
authors.forename: Chongmin
authors.initials: C
authors.lastname: Wang
authors.affiliation: ⊥Electrochemical Technology Program, Chemical Sciences and Engineering Division, Argonne National Laboratory, Argonne, Illinois 60439, United States.
authors.forename: Khalil
authors.initials: K
authors.lastname: Amine
authors.affiliation: †School of Advanced Materials, Peking University, Shenzhen Graduate School, Shenzhen 518055, People's Republic of China.
authors.forename: Feng
authors.initials: F
authors.lastname: Pan