Yu, Seungho Kim, Sang-Ok Kim, Hyung-Seok CHOI, WON CHANG 2024-01-19T19:03:28Z 2024-01-19T19:03:28Z 2021-09-05 2019-10 0363-907X https://pubs.kist.re.kr/handle/201004/119518 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. English John Wiley & Sons Inc. Computational screening of anode materials for potassium-ion batteries Article 10.1002/er.4771 1 International Journal of Energy Research, v.43, no.13, pp.7646 - 7654 International Journal of Energy Research 43 13 7646 7654 N scie scopus 000492500800073 2-s2.0-85070505258 Energy & Fuels Nuclear Science & Technology Energy & Fuels Nuclear Science & Technology Article 1ST PRINCIPLES STABILITY PERFORMANCE INTERFACES STORAGE energy storage anode materials potassium ion batteries computational screening conversion