Abstract
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 language | English |
|---|---|
| Journal | International Journal of Energy Research |
| DOIs | |
| Publication status | Published - 2019 Jan 1 |
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Keywords
- 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
Cite this
Computational screening of anode materials for potassium-ion batteries. / Yu, Seung-Ho; Kim, Sang Ok; Kim, Hyung Seok; Choi, Wonchang.
In: International Journal of Energy Research, 01.01.2019.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Computational screening of anode materials for potassium-ion batteries
AU - Yu, Seung-Ho
AU - Kim, Sang Ok
AU - Kim, Hyung Seok
AU - Choi, Wonchang
PY - 2019/1/1
Y1 - 2019/1/1
N2 - 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.
AB - 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.
KW - anode materials
KW - computational screening
KW - conversion
KW - energy storage
KW - potassium ion batteries
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U2 - 10.1002/er.4771
DO - 10.1002/er.4771
M3 - Article
AN - SCOPUS:85070505258
JO - International Journal of Energy Research
JF - International Journal of Energy Research
SN - 0363-907X
ER -