Computational screening of anode materials for potassium‐ion batteries

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, V3S4, Nb3S5, Bi2O3, and Ga2O3 exhibited high theoretical capacities.

Thermodynamic analysis of high energy density conversion type cathode materials for Na‐ and K‐ion batteries

“…Phosphides show high specific capacity of up to ~1800 mAh/g for Li‐ and Na‐ion batteries and up to ~900 mAh/g for K‐ion batteries. These results show good agreement with our earlier studies, confirming that phosphides are promising as anode materials …”

“…High‐throughput computational screening based on material databases has been broadly performed to discover promising materials for applications in energy storage system, including electrode and coating materials . We performed high‐throughput screening to discover the conversion cathode materials by adopting the similar method employed in our previous studies, which examined anode materials for Na‐ and K‐ion batteries . The conversion reactions of cathode materials were thoroughly studied using the MP database.…”

Architecture engineering of carbonaceous anodes for high‐rate potassium‐ion batteries

“…Up till now, significant efforts have been devoted to the design and fabrication of rational anode materials with diverse components, structures, and morphologies. 6,7 A large number of materials including metal oxides/sulfides/phosphides (e.g., SnO 2 , 8 CuO, 9 Co 3 O 4 , 10 MoS 2 , 11 SnS 2 , 12 Sb 2 S 3 , 13 CoS, 14 CuP 2 , 15 GeP 5 , 16 and Sn 4 P 3 17 ), metals/alloys (e.g., Sn, 18 Sb, 19 Ge, 20 Bi, 21 and their alloys 22,23 ), organic matters (e.g., ADAPTS, 24 H 2 TP, 25 K 2 TP, 26 K 2 BPDC, 27 and K 2 C 6 O 6…”

Facile preparation of MoP/TiO2 composite by electrospinning method for sodium ion battery anode

“…As an attractive candidate, phosphorus-based materials hold the advantage of high theoretical capacity and low sodium-embedding voltage [3,4]. And the intermediate Na x M/Na x P phases formation upon electrochemical cycling of metal phosphide can effectively buffer the volume expansion [5]. Among them, molybdenum phosphide (MoP) has drawn CONTACT Haiyan Zhang hyzhang@gdut.edu.cn School of Materials and Energy, Guangdong University of Technology, Guangzhou 510006, People's Republic of China Supplemental data for this article can be accessed here.…”