Doping strategy to stabilize anion oxidation in lmr cathodes for li-ion batteries

Patent metadata

Field	Value
Publication number	US-2025140833-A1
Application number	US-202418410604-A
Country	US
Kind code	A1
Filing date	Jan 11, 2024
Priority date	Nov 1, 2023
Publication date	May 1, 2025
Grant date	—

Abstract

Compounds for use in cathodes for Li-ion batteries include Li 2 Mn 0.88 A 0.06 B 0.06 O 3 , wherein A and B are dopants in one of the following combinations: A=Sr, B═Cr; A=Be, B═Cr; A=Ca, B═Cr; A=Zn, B═Cr; A=Co, B═Cr; A=Co, B═V; A=Fe, B═As; A=Y, B═Sb; A=Rh, B═V; A=Cr, B═V; A=Cr, B═Ta; or A=B═Ce. A high-throughput computational doping procedure for Li 2 Mn 0.88 A 0.06 B 0.06 O 3 compounds includes satisfying the following screening criteria: (i) M/O PDOS ratio (where M involves all cation species other than Li) is larger than in pristine Li 2 MnO 3 ; (ii) calculated voltage for Li extraction is close to or even higher than in pristine Li 2 MnO 3 ; (iii) doped compound is thermodynamically stable, with E hull equal or close to 0 eV/atom; (iv) dopants A and B dissolve more favorably in the Li 2 MnO 3 phase over the LiMO 2 phase, such that ΔE=E hull (Li 2 MnO 3 )−E hull (LiMO 2 )<0.

First claim

What is claimed is:

1 . Li 2 Mn 0.88 A 0.06 B 0.06 O 3 , wherein A and B are dopants in one of the following combinations:
A=Sr, B═Cr; A=Be, B═Cr; A=Ca, B═Cr; A=Zn, B═Cr; A=Co, B═Cr; A=Co, B═V; A=Fe, B═As; A=Y, B═Sb; A=Rh, B═V; A=Cr, B═V; A=Cr, B═Ta; A=B═Ce.

2 . Li 2 Mn 0.88 A 0.06 B 0.06 O 3 according to claim 1 , wherein A and B are dopants in one of the following combinations:
A=Sr, B═Cr; A=Be, B═Cr; A=Ca, B═Cr; A=Zn, B═Cr; A=Co, B═Cr; A=Co, B═V; A=Rh, B═V; A=B═Ce.

3 . Li 2 Mn 0.88 A 0.06 B 0.06 O 3 according to claim 1 , wherein A=Sr and B═Cr.

4 . Li 2 Mn 0.88 A 0.06 B 0.06 O 3 according to claim 1 , wherein A=Be and B═Cr.

5 . Li 2 Mn 0.88 A 0.06 B 0.06 O 3 according to claim 1 , wherein A=Ca and B═Cr.

6 . Li 2 Mn 0.88 A 0.06 B 0.06 O 3 according to claim 1 , wherein A=Zn and B═Cr.

7 . Li 2 Mn 0.88 A 0.06 B 0.06 O 3 according to claim 1 , wherein A=Co and B═Cr.

8 . Li 2 Mn 0.88 A 0.06 B 0.06 O 3 according to claim 1 , wherein A=Co and B═V.

9 . Li 2 Mn 0.88 A 0.06 B 0.06 O 3 according to claim 1 , wherein A=Fe and B═As.

10 . Li 2 Mn 0.88 A 0.06 B 0.06 O 3 according to claim 1 , wherein A=Y and B═Sb.

11 . Li 2 Mn 0.88 A 0.06 B 0.06 O 3 according to claim 1 , wherein A=Rh and B═V.

12 . Li 2 Mn 0.88 A 0.06 B 0.06 O 3 according to claim 1 , wherein A=Cr and B═V.

13 . Li 2 Mn 0.88 A 0.06 B 0.06 O 3 according to claim 1 , wherein A=Cr and B═Ta.

14 . Li 2 Mn 0.88 A 0.06 B 0.06 O 3 according to claim 1 , wherein A=B═Ce.

15 . A high-throughput computational doping procedure for Li 2 Mn 0.88 A 0.06 B 0.06 O 3 compounds which comprises satisfying the following screening criteria:
(i) M/O PDOS ratio, where M involves all cation species other than Li, is larger than in pristine Li 2 MnO 3 ; (ii) Calculated voltage for Li extraction is 4.25V or above; (iii) Doped compound is thermodynamically stable, with E hull being 0.03 eV/atom or below; (iv) Dopants A and B dissolve more favorably in the Li 2 MnO 3 phase over the LiMO 2 phase, such that ΔE=E hull (Li 2 MnO 3 )−E hull (LiMO 2 )<0.

16 . The high-throughput computational doping procedure according to claim 15 , wherein the calculated voltage for Li extraction is higher than in pristine Li 2 MnO 3 .

17 . The high-throughput computational doping procedure according to claim 15 , wherein E hull is 0.025 eV/atom or below.

18 . The high-throughput computational doping procedure according to claim 15 , wherein E hull is equal to 0 eV/atom.

19 . A cathode comprising Li 2 Mn 0.88 A 0.06 B 0.06 O 3 according to claim 1 .

20 . A rechargeable battery comprising an anode, a cathode, and an electrolyte, wherein the cathode comprises Li 2 Mn 0.88 A 0.06 B 0.06 O 3 according to claim 1 .

Assignees

• Samsung Sdi Co Ltd

Inventors

• Lacivita Valentina
• Wang Yan
• Chon Michael
• Li Qingjie
• Shin Yongwoo
• Cross Samuel
• Paik Haemin
• Kim Jungjoon

Classifications

• Y02E60/10

  Energy storage using batteries · CPC title

• C01P2002/52

  containing elements as dopants · CPC title

• H01M2004/021

  Physical characteristics, e.g. porosity, surface area · CPC title

• H01M2004/028

  Positive electrodes · CPC title

• H01M10/0525

  Rocking-chair batteries, i.e. batteries with lithium insertion or intercalation in both electrodes; Lithium-ion batteries · CPC title