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author:

Huang, Jiajia (Huang, Jiajia.) [1] | Cai, Xu (Cai, Xu.) [2] | Yin, Huimin (Yin, Huimin.) [3] | Li, Yi (Li, Yi.) [4] (Scholars:李毅) | Lin, Wei (Lin, Wei.) [5] (Scholars:林伟) | Huang, Shuping (Huang, Shuping.) [6] (Scholars:黄淑萍) | Zhang, Yongfan (Zhang, Yongfan.) [7] (Scholars:章永凡)

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EI SCIE

Abstract:

First-principles computations were performed to investigate the performance of KTiOPO4 (KTP) as a cathode material for potassium-ion batteries (PIBs), including the stability and electronic properties of depotassiated structures and mechanisms of K deintercalation and diffusion. As depotassiation proceeds, oxygen hole polarons are produced, and there are not peroxides or superoxides formed after deep depotassiation. The anionic oxygen redox in KTP provides a voltage vs K/K+ over 4 V by the PBE+ U method and over 5 V with the more reliable HSE06 hybrid functional. When all K in KTP is removed, the calculated volume compression is only 1.528%. The AIMD simulations at 300 K for TiOPO4 verify its thermal stability. The PBE+U calculations predict a low ion diffusion barrier of 0.29 eV in bulk KTP, indicating a good charge-discharge rate for KTP as a cathode for PIBs. All of the calculated results indicate that KTP can be a promising cathode material for PIBs.

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Community:

  • [ 1 ] [Huang, Jiajia]Fuzhou Univ, Coll Chem, Fuzhou 350108, Fujian, Peoples R China
  • [ 2 ] [Cai, Xu]Fuzhou Univ, Coll Chem, Fuzhou 350108, Fujian, Peoples R China
  • [ 3 ] [Yin, Huimin]Fuzhou Univ, Coll Chem, Fuzhou 350108, Fujian, Peoples R China
  • [ 4 ] [Li, Yi]Fuzhou Univ, Coll Chem, Fuzhou 350108, Fujian, Peoples R China
  • [ 5 ] [Lin, Wei]Fuzhou Univ, Coll Chem, Fuzhou 350108, Fujian, Peoples R China
  • [ 6 ] [Huang, Shuping]Fuzhou Univ, Coll Chem, Fuzhou 350108, Fujian, Peoples R China
  • [ 7 ] [Zhang, Yongfan]Fuzhou Univ, Coll Chem, Fuzhou 350108, Fujian, Peoples R China
  • [ 8 ] [Huang, Shuping]Fuzhou Univ, Fujian Prov Key Lab Electrochem Energy Storage Ma, Fuzhou 350108, Fujian, Peoples R China

Reprint 's Address:

  • 黄淑萍 章永凡

    [Huang, Shuping]Fuzhou Univ, Coll Chem, Fuzhou 350108, Fujian, Peoples R China;;[Zhang, Yongfan]Fuzhou Univ, Coll Chem, Fuzhou 350108, Fujian, Peoples R China;;[Huang, Shuping]Fuzhou Univ, Fujian Prov Key Lab Electrochem Energy Storage Ma, Fuzhou 350108, Fujian, Peoples R China

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Source :

JOURNAL OF PHYSICAL CHEMISTRY LETTERS

ISSN: 1948-7185

Year: 2021

Issue: 11

Volume: 12

Page: 2721-2726

6 . 8 8 8

JCR@2021

4 . 9 0 0

JCR@2023

ESI Discipline: CHEMISTRY;

ESI HC Threshold:117

JCR Journal Grade:1

CAS Journal Grade:1

Cited Count:

WoS CC Cited Count: 29

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 1

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