Dft Investigations of Ktiopo4mx (M = K, Na, Li) Anodes for Alkali-Ion Battery
Properties of KTiOPO4Mx (M = K, Na, and Li, x = 0.000 to 1.000) as anodes for potassium-ion battery (PIB), sodium-ion battery (SIB), and lithium-ion battery (LIB) are investigated by density functional theory (DFT) calculations. Our work reveals that electrochemical performance of KTiOPO4 as an anode for PIB is superior to that for SIB and LIB, in terms of average voltage and ion diffusion kinetics. The ab initio molecular dynamics (AIMD) simulations indicate that KTiOPO4 Mx anode exhibits high structural stability, and alkali ion intercalation contributes to accelerate ion diffusion during charging process. Particularly, the low activation energy 0.406 eV of K migration on surface KTP(210) obtained by the climbing-image nudged elastic band (Cl-NEB) method, which suggests a high-rate capability. The systematical comparison of the performance of KTiOPO4 as an anode for PIB, SIB, and LIB on the theoretical perspective clarifies that a large channel is not always promising for small radius ion intercalation and diffusion
Year of publication: |
[2022]
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Authors: | Huang, Jiajia ; Cai, Xu ; Li, Yanli ; Fang, Zhongpu ; Li, Yi ; Lin, Wei ; Huang, Shuping ; Zhang, Yongfan |
Publisher: |
[S.l.] : SSRN |
Saved in:
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