Enhanced all-climate sodium-ion batteries performance in a low-defect and Na-enriched Prussian blue analogue cathode by nickel substitution

Abstract

Cobalt hexacyanoferrate (CoHCF) is one of the most promising cathode materials for all-climate sodium-ion batteries (SIBs) due to its open three-dimensional (3D) framework structures, high theoretical specific capacity, good voltage platform and almost no Jahn-Teller effects. However, CoHCF still suffers from poor cycling stability and bad rate capability, which is closely related to the huge distortion of frame structure and poor conductivity. In this study, by choosing nickel (Ni) to partially replace cobalt (Co) in the CoHCF lattice, we successfully prepared low-defect and Na-enriched Na₂Co_0.7Ni_0.3[Fe(CN)₆] (Co_0.7Ni_0.3HCF) in chelate and sodium salt-assisted coprecipitation method. Both experiments and first-principles calculations demonstrate that Ni substitution can effectively suppress the lattice distortion during the charging and discharging process of CoHCF. Furthermore, the introduction of Ni increases ion mobility by reducing the ion migration barrier (0.31 eV versus 0.17 eV) and improves the electronic conductivity by reducing the bandgap. It is found that Co_0.7Ni_0.3HCF exhibits superior electrochemical performance compared with that of CoHCF in a wide temperature range (-30 to 60 °C). At 25 °C, Co_0.7Ni_0.3HCF delivers a high specific capacity of 142.2 mAh g^-1 at 0.2 C, an ultrahigh rate capability with 126.2 mAh g^-1 at 5 C and excellent cycling stability with 80.9% capacity retention after 500 cycles at 5 C. Even at -30 °C, Co_0.7Ni_0.3HCF can provide a high capacity of 109 mAh g^-1 without an activation process. This work reveals the great application prospect of PBAs for all-climate SIBs, especially at low temperatures.

Keywords

Prussian blue analogues / all-climate / sodium-ion batteries / CoHCF / Ni substitution

References

[1] Evarts EC.Lithium batteries: to the limits of lithium.Nature2015;526:S93-5

[2] Larcher D.Towards greener and more sustainable batteries for electrical energy storage.Nat Chem2015;7:19-29

[3] Qian J,Cao Y.Prussian blue cathode materials for sodium-ion batteries and other ion batteries.Adv Energy Mater2018;8:1702619

[4] Fang Y,Lou XW.Recent advances on mixed metal sulfides for advanced sodium-ion batteries.Adv Mater2020;32:e2002976

[5] Li Y,Lu Y.Ultralow-concentration electrolyte for na-ion batteries.ACS Energy Lett2020;5:1156-8

[6] Piernas Muñoz MJ.Electrochemical performance of prussian blue and analogues in aqueous rechargeable batteries. In Prussian Blue Based Batteries; 2018, pp. 23-44.

[7] Wessells CD,Huggins RA.Nickel hexacyanoferrate nanoparticle electrodes for aqueous sodium and potassium ion batteries.Nano Lett2011;11:5421-5

[8] Peng J,Zhang H.Ball milling solid-state synthesis of highly crystalline prussian blue analogue Na₂-xMnFe(CN)₆ cathodes for all-climate sodium-ion batteries.Angew Chem Int Ed2022;61:e202205867

[9] Imanishi N,Kondo J.Lithium intercalation behavior into iron cyanide complex as positive electrode of lithium secondary battery.J Power Sources1999;79:215-9

[10] Pramudita JC,Godfrey T.Sodium uptake in cell construction and subsequent in operando electrode behaviour of Prussian blue analogues, Fe[Fe(CN)₆]_(1-x)·yH₂O and FeCo(CN)₆.Phys Chem Chem Phys2014;16:24178-87

[11] Peng J,Liu Q.Prussian blue analogues for sodium-ion batteries: past, present, and future.Adv Mater2022;34:2108384

[12] Wu X,Wei C.Highly crystallized Na₂CoFe(CN)₆ with suppressed lattice defects as superior cathode material for sodium-ion batteries.ACS Appl Mater Interfaces2016;8:5393-9

[13] Shang Y,Song J.Unconventional Mn vacancies in Mn-Fe prussian blue analogs: suppressing jahn-teller distortion for ultrastable sodium storage.Chem2020;6:1804-18

[14] Jiang M,Wang J.Balanced coordination enables low-defect Prussian blue for superfast and ultrastable sodium energy storage.Nano Energy2022;102:107708

[15] Peng J,Yi H.A Dual-insertion type sodium-ion full cell based on high-quality ternary-metal prussian blue analogs.Adv Energy Mater2018;8:1702856

[16] Wang W,Hu Z.Reversible structural evolution of sodium-rich rhombohedral Prussian blue for sodium-ion batteries.Nat Commun2020;11:980

[17] Gong W,Zeng R.Ultrafine prussian blue as a high-rate and long-life sodium-ion battery cathode.Energy Technol2019;7:1900108

[18] Han B,Liu X.Ordered assembly of potassium cobalt hexacyanoferrate hollow multivoid nanocuboid arrays for high-performance aqueous K-ion batteries towards all-climate energy storage.J Mater Chem A2022;10:13508-18

[19] Tang Y,Feng P.Investigation of alkali-ion (Li, Na and K) intercalation in manganese hexacyanoferrate K_xMnFe(CN)₆ as cathode material.Chem Eng J2020;396:125269

[20] Shao T,Liu C.Electrolyte regulation enhances the stability of Prussian blue analogues in aqueous Na-ion storage.J Mater Chem A2019;7:1749-55

[21] Feng F,Zhao S.Enhanced electrochemical performance of MnFe@NiFe Prussian blue analogue benefited from the inhibition of Mn ions dissolution for sodium-ion batteries.Chem Eng J2021;411:128518

[22] Gebert F,Bouwer JC.Epitaxial nickel ferrocyanide stabilizes jahn-teller distortions of manganese ferrocyanide for sodium-ion batteries.Angew Chem Int Ed2021;60:18519-26

[23] Qiao Y,Cui J.Prussian blue coupling with zinc oxide as a protective layer: an efficient cathode for high-rate sodium-ion batteries.Chem Commun2019;55:549-52

[24] Kim J,Li L.Enhanced stability and rate performance of zinc-doped cobalt hexacyanoferrate (CoZnHCF) by the limited crystal growth and reduced distortion.J Energy Chem2022;69:649-58

[25] Wang B,Chen Y.Gradient substitution: an intrinsic strategy towards high performance sodium storage in Prussian blue-based cathodes.J Mater Chem A2018;6:8947-54

[26] Peng J,Hua W.A disordered Rubik’s cube-inspired framework for sodium-ion batteries with ultralong cycle lifespan.Angew Chem Int Ed2023;62:e202215865

[27] Hu J,Chen M.Interstitial water improves structural stability of iron hexacyanoferrate for high-performance sodium-ion batteries.ACS Appl Mater Interfaces2022;14:12234-42

[28] Wang W,Peng J.Effect of eliminating water in prussian blue cathode for sodium-ion batteries.Adv Funct Mater2022;32:2111727

[29] Bhatt P,Mukadam MD.Evidence for the existence of oxygen clustering and understanding of structural disorder in prussian blue analogues molecular magnet M_1.5[Cr(CN)₆]·zH₂O (M = Fe and Co): reverse monte carlo simulation and neutron diffraction study.J Phys Chem C2013;117:2676-87

[30] Wardecki D,Grins J.Neutron diffraction and EXAFS studies of K_2x/3Cu[Fe(CN)₆]_2/3·nH₂O.Cryst Growth Des2017;17:1285-92

[31] Oumellal Y,Mazouzi D.The failure mechanism of nano-sized Si-based negative electrodes for lithium ion batteries.J Mater Chem2011;21:6201-8

[32] Liu W,Wu H.Enhanced cycle life of Si anode for Li-ion batteries by using modified elastomeric binder.Electrochem Solid-State Lett2005;8:A100-3

[33] Kresse G.Ab initio molecular dynamics for liquid metals.Phys Rev B1993;47:558-61

[34] Kresse G.From ultrasoft pseudopotentials to the projector augmented-wave method.Phys Rev B1999;59:1758-75

[35] Perdew JP,Ernzerhof M.Generalized gradient approximation made simple.Phys Rev Lett1996;77:3865-68

[36] Chadi DJ.Special points for Brillouin-zone integrations.Phys Rev B1977;16:1746-47

[37] Jain A,Ong SP.Formation enthalpies by mixing GGA and GGA + U calculations.Phys Rev B2011;84:045115

[38] Smidstrup S,Stokbro K.Improved initial guess for minimum energy path calculations.J Chem Phys2014;140:214106

[39] Xu Y,Huang L.Structure distortion induced monoclinic nickel hexacyanoferrate as high-performance cathode for na-ion batteries.Adv Energy Mater2019;9:1803158

[40] Rietveld HM.Line profiles of neutron powder-diffraction peaks for structure refinement.Acta Cryst1967;22:151-2.

[41] Loopstra BO.Further refinement of the structure of WO.Acta Cryst1969;B25:1420-1.

[42] Feng Z,Zheng Y.Method of artificial intelligence algorithm to improve the automation level of Rietveld refinement.Comp Mater Sci2019;156:310-4.

[43] Cui X,Jin Y.AutoFP: a GUI for highly automated Rietveld refinement using an expert system algorithm based on FullProf.J Appl Cryst2015;48:1581-6.

[44] McCusker LB,Cox DE.Rietveld refinement guidelines.J Appl Cryst1999;32:36-50.

[45] Toby BH.R factors in Rietveld analysis: how good is good enough?.Powder Diffr2006;21:67-70.

[46] Peng J,Yi H.Defect-free-induced Na⁺ disordering in electrode materials.Energy Environ Sci2021;14:3130-40

[47] Takachi M,Moritomo Y.Cobalt hexacyanoferrate as cathode material for Na⁺secondary battery.Appl Phys Express2013;6:025802

[48] Li W,Xiang X.Electrochemical properties and redox mechanism of Na₂Ni_0.4Co_0.6[Fe(CN)₆] Nanocrystallites as high-capacity cathode for aqueous sodium-ion batteries.J Phys Chem C2017;121:27805-12

[49] Luo D,Tian G.Insight into electrochemical properties and reaction mechanism of a cobalt-rich prussian blue analogue cathode in a NaSO₃CF₃ electrolyte for aqueous sodium-ion batteries.J Phys Chem C2020;124:5958-65

[50] Fang D,Xie J.Calibration of binding energy positions with C1s for XPS results.J Wuhan Univ Technol-Mat Sci Ed2020;35:711-8

[51] Quan J,Zhu H.A Ni-doping-induced phase transition and electron evolution in cobalt hexacyanoferrate as a stable cathode for sodium-ion batteries.Phys Chem Chem Phys2021;23:2491-99