Abstract
The interfacial reactivity and resistance between the cathode and the solid-state electrolyte (SSE) of a solid-state battery (SSB) usually lead to quite poor cycling performance and fast capacity decay. Hence, cathode coatings are generally applied to reduce cathode/SSE interfacial impedance in SSBs. In recent years, based on high-throughput screening, several promising coating materials have been recognized. In the present work, density functional theory (DFT) calculations were conducted on LiH2PO4 and LiTi2(PO4)3 to examine their characteristics as potential cathode coating materials. It was found that both of these materials had high oxidation potentials (>4.5 V), good chemical stability against the electrolyte and the cathode, reasonable ionic conductivity, and wide bandgaps; therefore, they can be used as outstanding cathode coating materials for SSBs.
Issue Section:
Research Papers
References
1.
Quartarone
, E.
, and Mustarelli
, P.
, 2011
, “Electrolytes for Solid-State Lithium Rechargeable Batteries: Recent Advances and Perspectives
,” Chem. Soc. Rev.
, 40
(5
), pp. 2525
–2540
. 2.
Fan
, L.
, Wei
, S.
, Li
, S.
, Li
, Q.
, and Lu
, Y.
, 2018
, “Recent Progress of the Solid-State Electrolytes for High-Energy Metal-Based Batteries
,” Adv. Energy Mater.
, 8
(11
), p. 1702657
. 3.
Murugan
, R.
, Thangadurai
, V.
, and Weppner
, W.
, 2007
, “Fast Lithium Ion Conduction in Garnet-Type Li7La3Zr2O12
,” Angew. Chem. Int. Ed.
, 46
(41
), pp. 7778
–7781
. 4.
Ohta
, S.
, Kobayashi
, T.
, and Asaoka
, T.
, 2011
, “High Lithium Ionic Conductivity in the Garnet Type Oxide Li7-XLa3(Zr2-X, NbX)O12 (X = 0–2)
,” J. Power Sources
, 196
(6
), pp. 3342
–3345
. 5.
Allen
, J. L.
, Wolfenstine
, J.
, Rangasamy
, E.
, and Sakamoto
, J.
, 2012
, “Effect of Substitution (Ta, Al, Ga) on the Conductivity of Li7La3Zr2O12
,” J. Power Sources
, 206
(206
), pp. 315
–319
. 6.
Yamauchi
, A.
, Sakuda
, A.
, Hayashi
, A.
, and Tatsumisago
, M.
, 2013
, “Preparation and Ionic Conductivities of (100-x)(0.75Li2S·0.25P2S5).xLiBH4 Glass Electrolytes
,” J. Power Sources
, 244
(15
), pp. 707
–710
. 7.
Seino
, Y.
, Ota
, T.
, Takada
, K.
, Hayashi
, A.
, and Tatsumisago
, M.
, 2014
, “A Sulphide Lithium Super Ion Conductor is Superior to Liquid Ion Conductors for Use in Rechargeable Batteries
,” Energy Environ. Sci.
, 7
(2
), pp. 627
–631
. 8.
Kamaya
, N.
, Homma
, K.
, Yamakawa
, Y.
, Hirayama
, M.
, Kanno
, R.
, Yonemura
, M.
, Kamiyama
, T.
, et al, 2011
, “A Lithium Superionic Conductor
,” Nat. Mater.
, 10
(9
), pp. 682
–686
. 9.
Whiteley
, J. M.
, Woo
, J. H.
, Hu
, E.
, Nam
, K.-W.
, and Lee
, S.-H.
, 2014
, “Empowering the Lithium Metal Battery Through a Silicon-Based Superionic Conductor
,” J. Electrochem. Soc.
, 161
(12
), pp. A1812
–A1817
. 10.
Kuhn
, A.
, Gerbig
, O.
, Zhu
, C.
, Falkenberg
, F.
, Maier
, J.
, and Lotsch
, B. V.
, 2014
, “A New Ultrafast Superionic Li-Conductor: Ion Dynamics in Li11Si2PS12 and Comparison With Other Tetragonal LGPS-Type Electrolytes
,” Phys. Chem. Chem. Phys.
, 16
(28
), pp. 14669
–14674
. 11.
Bron
, P.
, Johansson
, S.
, Zick
, K.
, Schmedt auf der Günne
, J.
, Dehnen
, S.
, and Roling
, B.
, 2013
, “Li10SnP2S12: An Affordable Lithium Superionic Conductor
,” J. Am. Chem. Soc.
, 135
(42
), pp. 15694
–15697
. 12.
Kato
, Y.
, Hori
, S.
, Saito
, T.
, Suzuki
, K.
, Hirayama
, M.
, Mitsui
, A.
, Yonemura
, M.
, Iba
, H.
, and Kanno
, R.
, 2016
, “High-Power All-Solid State Batteries Using Sulfide Superionic Conductors
,” Nat. Energy
, 1
(4
), p. 16030
. 13.
Wenzel
, S.
, Randau
, S.
, Leichtweiß
, T.
, Weber
, D. A.
, Sann
, J.
, Zeier
, W. G.
, and Janek
, J.
, 2016
, “Direct Observation of the Interfacial Instability of the Fast Ionic Conductor Li10GeP2S12 at the Lithium Metal Anode
,” Chem. Mater.
, 28
(7
), pp. 2400
–2407
. 14.
Sakuda
, A.
, Hayashi
, A.
, and Tatsumisago
, M.
, 2010
, “Interfacial Observation Between LiCoO2 Electrode and Li2S-P2S5 Solid Electrolytes of All-Solid-State Lithium Secondary Batteries Using Transmission Electron Microscopy
,” Chem. Mater.
, 22
(3
), pp. 949
–956
. 15.
Kim
, K. H.
, Iriyama
, Y.
, Yamamoto
, K.
, Kumazaki
, S.
, Asaka
, T.
, Tanabe
, K.
, Fisher
, C. A. J.
, Hirayama
, T.
, Murugan
, R.
, and Ogumi
, Z.
, 2011
, “Characterization of the Interface Between LiCoO2 and Li7La3Zr2O12 in an All-Solid-State Rechargeable Lithium Battery
,” J. Power Sources
, 196
(2
), pp. 764
–767
. 16.
Koerver
, R.
, Aygün
, I.
, Leichtweiß
, T.
, Dietrich
, C.
, Zhang
, W.
, Binder
, J. O.
, Hartmann
, P.
, Zeier
, W. G.
, and Janek
, J.
, 2017
, “Capacity Fade in Solid-State Batteries: Interphase Formation and Chemomechanical Processes in Nickel-Rich Layered Oxide Cathodes and Lithium Thiophosphate Solid Electrolytes
,” Chem. Mater.
, 29
(13
), pp. 5574
–5582
. 17.
Hakari
, T.
, Deguchi
, M.
, Mitsuhara
, K.
, Ohta
, T.
, Saito
, K.
, Orikasa
, Y.
, Uchimoto
, Y.
, Kowada
, Y.
, Hayashi
, A.
, and Tatsumisago
, M.
, 2017
, “Structural and Electronic-State Changes of a Sulfide Solid Electrolyte During the Li Deinsertion–Insertion Processes
,” Chem. Mater.
, 29
(11
), pp. 4768
–4774
. 18.
Zhang
, W.
, Leichtweiß
, T.
, Culver
, S. P.
, Koerver
, R.
, Das
, D.
, Weber
, D. A.
, Zeier
, W. G.
, and Janek
, J.
, 2017
, “The Detrimental Effects of Carbon Additives in Li10GeP2S12-Based Solid-State Batteries
,” ACS Appl. Mater. Interfaces
, 9
(41
), pp. 35888
–35896
. 19.
Yoon
, K.
, Kim
, J. J.
, Seong
, W. M.
, Lee
, M. H.
, and Kang
, K.
, 2018
, “Investigation on the Interface Between Li10GeP2S12 Electrolyte and Carbon Conductive Agents in All-Solid-State Lithium Battery
,” Sci. Rep.
, 8
(1
), p. 8066
. 20.
Han
, X.
, Gong
, Y.
, Fu
, K.
, He
, X.
, Hitz
, G. T.
, Dai
, J.
, Pearse
, A.
, et al, 2017
, “Negating Interfacial Impedance in Garnet-Based Solid-State Li Metal Batteries
,” Nat. Mater.
, 16
(5
), pp. 572
–579
. 21.
Ohta
, N.
, Takada
, K.
, Zhang
, L.
, Ma
, R.
, Osada
, M.
, and Sasaki
, T.
, 2006
, “Enhancement of the High-Rate Capability of Solid-State Lithium Batteries by Nanoscale Interfacial Modification
,” Adv. Mater.
, 18
(17
), pp. 2226
–2229
. 22.
Aykol
, M.
, Kim
, S.
, Hegde
, V. I.
, Snydacker
, D.
, Lu
, Z.
, Hao
, S.
, Kirklin
, S.
, Morgan
, D.
, and Wolverton
, C.
, 2016
, “High-Throughput Computational Design of Cathode Coatings for Li-Ion Batteries
,” Nat. Commun.
, 7
(1
), p. 13779
. 23.
Xiao
, Y.
, Miara
, L. J.
, Wang
, Y.
, and Ceder
, G.
, 2019
, “Computational Screening of Cathode Coatings for Solid-State Batteries
,” Joule
, 3
(5
), pp. 1252
–1275
. 24.
Hutter
, J.
, Iannuzzi
, M.
, Schiffmann
, F.
, and VandeVondele
, J.
, 2014
, “CP2K: Atomistic Simulations of Condensed Matter Systems
,” WIREs Comput. Mol. Sci.
, 4
(1
), pp. 15
–25
. 25.
Goedecker
, S.
, Teter
, M.
, and Hutter
, J.
, 1996
, “Separable Dual-Space Gaussian Pseudopotentials
,” Phys. Rev. B
, 54
(3
), pp. 1703
–1710
. 26.
Perdew
, J. P.
, Burke
, K.
, and Ernzerhof
, M.
, 1996
, “Generalized Gradient Approximation Made Simple
,” Phys. Rev. Lett.
, 77
(18
), pp. 3865
–3868
. 27.
Heyd
, J.
, Scuseria
, G. E.
, and Ernzerhof
, M.
, 2003
, “Hybrid Functionals Based on a Screened Coulomb Potential
,” J. Chem. Phys.
, 118
(18
), pp. 8207
–8215
. 28.
Heyd
, J.
, Scuseria
, G. E.
, and Ernzerhof
, M.
, 2006
, “Erratum: “Hybrid Functionals Based on a Screened Coulomb Potential” [J. Chem. Phys. 118, 8207 (2003)]
,” J. Chem. Phys.
, 124
(21
), p. 219906
. 29.
Jindal
, K. S.
, 2018
, Annual Reports in Computational Chemistry
, Vol. 14
, Elsevier
, Amsterdam, The Netherlands
, pp. 95
–122
.30.
Ong
, S. P.
, Mo
, Y.
, Richards
, W. D.
, Miara
, L.
, Lee
, H. S.
, and Ceder
, G.
, 2013
, “Phase Stability, Electrochemical Stability and Ionic Conductivity of the Li10±1MP2X12(M = Ge, Si, Sn, Al or P, and X = O, S or Se) Family of Superionic Conductors
,” Energy Environ. Sci.
, 6
(1
), pp. 148
–156
. 31.
Bachman
, J. C.
, Muy
, S.
, Grimaud
, A.
, Chang
, H. H.
, Pour
, N.
, Lux
, S.
, Paschos
, F.
, et al, 2016
, “Inorganic Solid-State Electrolytes for Lithium Batteries: Mechanisms and Properties Governing Ion Conduction
,” Chem. Rev.
, 116
(1
), pp. 140
–162
. 32.
Jain
, A.
, Ong
, S. P.
, Hautier
, G.
, Chen
, W.
, Richards
, W. D.
, Dacek
, S.
, Cholia
, S.
, et al, 2013
, “The Materials Project: A Materials Genome Approach to Accelerating Materials Innovation
,” APL Mater.
, 1
(1
), p. 011002
. 33.
Wang
, Z.
, and Shao
, G.
, 2017
, “Theoretical Design of Solid Electrolytes With Superb Ionic Conductivity: Alloying Effect on Li+ Transportation in Cubic Li6PA5X Chalcogenides
,” J. Mater. Chem. A
, 5
(41
), pp. 21846
–21857
. 34.
Xu
, H.
, Yu
, Y.
, Wang
, Z.
, and Shao
, G.
, 2019
, “A Theoretical Approach to Address Interfacial Problems in All-Solid-State Lithium Ion Batteries: Tuning Materials Chemistry for Electrolyte and Buffer Coatings Based on Li6PA5Cl Hali-Chalcogenides
,” J. Mater. Chem. A
, 7
(10
), pp. 5239
–5249
. 35.
Auvergniot
, J.
, Cassel
, A.
, Ledeuil
, J.-B.
, Viallet
, V.
, Seznec
, V.
, and Dedryvère
, R.
, 2017
, “Interface Stability of Argyrodite Li6PS5Cl Toward LiCoO2, LiNi1/3Co1/3Mn1/3O2, and LiMn2O4 in Bulk All-Solid-State Batteries
,” Chem. Mater.
, 29
(9
), pp. 3883
–3890
. 36.
Banerjee
, A.
, Wang
, X.
, Fang
, C.
, Wu
, E. A.
, and Meng
, Y. S.
, 2020
, “Interfaces and Interphases in All-Solid-State Batteries With Inorganic Solid Electrolytes
,” Chem. Rev.
, 120
(14
), pp. 6878
–6933
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