Computational screening of anode materials for potassium‐ion batteries. (5th August 2019)

• Record Type: Journal Article
• Authors: Yu, Seungho; Kim, Sang‐Ok; Kim, Hyung‐Seok; Choi, Wonchang
• Is Part Of: International journal of energy research. Volume 43:Number 13(2019)
• Page Start: 7646
• Page End: 7654
• Publication Date: 2019-08-05
• Subjects: energy storage -- anode materials -- potassium ion batteries -- computational screening -- conversion; Power resources -- Periodicals; Power (Mechanics) -- Periodicals; Power resources -- Research -- Periodicals; 621.042
• DOI: 10.1002/er.4771
• Languages: English
• ISSNs: 0363-907X

Abstract

Summary: 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, V3 S4, Nb3 S5, Bi2 O3, and Ga2 O3 exhibited high theoretical capacities. Abstract : Anode materials of potassium ion batteries were explored using high‐throughput screening. Our calculations indicated that P, As, Si, Sb, Bi, and Ge exhibited higher theoretical capacities than the conventional graphite anode. In addition, a total of 18 binary compounds exhibiting a high capacity and a low reaction potential (>450 mAh/g and 0.7 V) were identified as promising anode materials. In particular, ZnP2, CuP2, SiP, NiP3, CoP3, V3 S4, Nb3 S5, Bi2 O3, and Ga2 O3 exhibited high theoretical capacities.