Computational screening of anode materials for potassium-ion batteries

Seungho Yu, Sang Ok Kim, Hyung Seok Kim, Wonchang Choi

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)


Potassium ion batteries (PIBs) are promising alternatives to Li-ion batteries due to the abundance of potassium. However, the development of PIBs is in its early stages, and only a few anode materials have been reported. Herein, we explored anode materials for PIBs using high-throughput computational screening. The alloying and conversion reactions of prospective anode materials were investigated using the Materials Project database. Grand potential diagrams were obtained to examine the reaction potential and theoretical capacity of the anode materials. Calculation results indicated that P, As, Si, and Sb anodes exhibited high theoretical capacities. In addition, the screening results revealed that phosphides generally exhibit a lower reaction potential compared with those of sulfides and oxides. A total of 18 binary compounds that exhibited a high theoretical capacity and a low reaction potential (greater than 450 mAh/g and 0.7 V) were identified as promising anode materials for PIBs. In particular, ZnP2, CuP2, SiP, NiP3, CoP3, V3S4, Nb3S5, Bi2O3, and Ga2O3 exhibited high theoretical capacities.

Original languageEnglish
Pages (from-to)7646-7654
Number of pages9
JournalInternational Journal of Energy Research
Issue number13
Publication statusPublished - 2019 Oct 25
Externally publishedYes


  • anode materials
  • computational screening
  • conversion
  • energy storage
  • potassium ion batteries

ASJC Scopus subject areas

  • Renewable Energy, Sustainability and the Environment
  • Nuclear Energy and Engineering
  • Fuel Technology
  • Energy Engineering and Power Technology

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