Two-Dimensional GeP₃ as a High Capacity Anode Material for Non-Lithium-Ion Batteries

Abstract

Utilization of non-lithium-ion batteries in nextgeneration renewable energy storage is hindered by the lack of appropriate electrode materials with desired electrochemical performance. Motivated by low peeling-off energy (Jing et al. Nano Lett. 2017, 17(3), 1833−1838, an experimentally available two-dimensional material, nominated as GeP 3 , is investigated as the anode for non-lithium-ion batteries (Na + , K + , Ca 2+ , Mg 2+ , Al 3+ ) based on density functional theory calculations. The electrochemical properties, i.e., ion intercalation mechanism, diffusion behavior, and theoretical capacities of different metal ions in GeP 3 , are systematically investigated. A semiconductor-to-metal transition and improved conductivity are observed due to ions intercalation in the GeP 3 electrode. Even though the charge storage mechanism of Na and Ca ions is quite different, the GeP 3 monolayer has exhibited a high theoretical capacity of 1295.42 mAh g −1 for both Na + and Ca 2+ ions. Furthermore, collective Na ions transport at the phase boundary indicates that the sodiated GeP 3 electrode favors well-distributed phase formation instead of separation or clustering at the nanoscale, which is beneficial in avoiding the thermal runaway issues induced by dendrite formation. Moreover, the shallow and steady intercalation/deintercalation resistance of the Na ion at the dilute limit and phase boundary in GeP 3 suggests excellent rate performance and high cyclic stability. These results provide a steady path toward further development and utilization of two-dimensional GeP 3 as an anode in non-lithium-ion batteries.

First principles study of g-Mg3N2 as an anode material for Na-, K-, Mg-, Ca- and Al-ion storage

“…13 The key to the success of non-lithium metal-ion batteries (NLMIBs), which use non-lithium metal-ions as charge carrier, is the properties of corresponding electrolyte and electrode materials. 14,15 Therefore, searching for new electrode materials with appropriate performance becomes urgent from the scien-tic point of view. Recently, many cathode materials for NLMIBs have been reported such as framework materials, 16,17 polyanion compounds 18,19 and layered transition-metal oxides.…”

Recent Advances and Perspectives on Calcium‐Ion Storage: Key Materials and Devices

“…Image of GeP 3 : Reproduced with permission. [ 38 ] Copyright 2019, American Chemical Society. Image of Borophene: Reproduced with permission.…”

“…Additionally, several other 2D materials like borophene, [ 65 ] GeP 3 , [ 38 ] and g‐Mg 3 N 2 [ 36 ] have also been predicted by DFT calculations to have satisfactory Ca 2+ storage performances with acceptable intercalation potentials, moderate Ca 2+ diffusion energy barriers, high structural and electrochemical stability. The maximum specific capacities for borophene, GeP 3 , and g‐Mg 3 N 2 are predicted to be 800, 1295.42, and 1594 mAh g −1 , respectively.…”

Prediction of two-dimensional CP3 as a promising electrode material with a record-high capacity for Na ions

“…7, we list some typical 2-D anode materials for the maximum capacity of NIBs. They include Ti 3 C 2 (352 mA h g À1 ), 26 Mn 2 C (444 mA h g À1 ), 72 2-D GaN (625 mA h g À1 ), 73 blue phosphorene (865 mA h g À1 ), 71 black phosphorene (865 mA h g À1 ), 72 MnSb 2 S 4 (879 mA h g À1 ), 74 GeP 3 (1295 mA h g À1 ), 75 and b 12 /c 3 borophene (1240/1984 mA h g À1 ). 23,24 It is very exciting to note that the maximum Na-ion capacity of the current CP 3 monolayer is up to 2298.9 mA h g À1 , which is much higher than all the examples listed in Fig.…”