掺杂剂
兴奋剂
阴极
密度泛函理论
镍
硼
化学键
杂原子
化学物理
化学
氧化物
纳米技术
材料科学
计算化学
有机化学
物理化学
冶金
光电子学
戒指(化学)
作者
Yujie Guo,Chaohui Zhang,Sen Xin,Ji‐Lei Shi,Wenpeng Wang,Min Fan,Yuxin Chang,Wenhao He,Enhui Wang,Yanbo Zou,Xinan Yang,Fanqi Meng,Yuying Zhang,Zhou-Quan Lei,Ya‐Xia Yin,Yu‐Guo Guo
标识
DOI:10.1002/ange.202116865
摘要
Abstract 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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