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A New Candidate in Polyanionic Compounds for a Potassium-Ion Battery Cathode: KTiOPO4.

Jiajia HuangXu CaiHuimin YinYi LiWei LinShuping HuangYong-Fan Zhang
Published in: The journal of physical chemistry letters (2021)
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.
Keyphrases
  • ion batteries
  • solar cells
  • reduced graphene oxide
  • molecular dynamics
  • high resolution
  • density functional theory
  • molecular dynamics simulations
  • monte carlo
  • mass spectrometry
  • solid state