Journal
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
Volume 61, Issue 21, Pages -Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.202116865
Keywords
Doping Chemistry; Electron Configuration; Ion Diffusion; Lithium-Ion Battery; Nickel-Rich Cathode
Categories
Funding
- National Key R&D Program of China [2019YFA0705602]
- Basic Science Center Project of National Natural Science Foundation of China [51788104]
- National Natural Science Foundation of China [22075299, 21975266, 22179133, 22109165]
- Natural Science Foundation of Beijing [2222089]
- Transformational Technologies for Clean Energy and Demonstration, Strategic Priority Research Program of the Chinese Academy of Sciences [XDA 21070300]
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Chemical modification of electrode materials by heteroatom dopants is crucial for improving storage performance in rechargeable batteries. This study investigates the competitive doping chemistry of boron and aluminum in nickel-rich cathode materials. The atomic radii difference between B and Al leads to different spatial configurations of bonding with lattice oxygen. The findings provide insights into stabilizing the structural evolution and surface chemistry of the cathode.
Chemical modification of electrode materials by heteroatom dopants is crucial for improving storage performance in rechargeable batteries. Electron configurations of different dopants significantly influence the chemical interactions inbetween and the chemical bonding with the host material, yet the underlying mechanism remains unclear. We revealed competitive doping chemistry of Group IIIA elements (boron and aluminum) taking nickel-rich cathode materials as a model. A notable difference between the atomic radii of B and Al accounts for different spatial configurations of the hybridized orbital in bonding with lattice oxygen. Density functional theory calculations reveal, Al is preferentially bonded to oxygen and vice versa, and shows a much lower diffusion barrier than B-III. In the case of Al-preoccupation, the bulk diffusion of B-III is hindered. In this way, a B-rich surface and Al-rich bulk is formed, which helps to synergistically stabilize the structural evolution and surface chemistry of the cathode.
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