| INTERDISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY |
Prev
Next
|
|
|
Atomistic understanding of capacity loss in LiNiO2 for high-nickel Li-ion batteries: First-principles study |
| Shuai Peng(彭率)1,2, Li-Juan Chen(陈丽娟)1, Chang-Chun He(何长春)1, and Xiao-Bao Yang(杨小宝)1,2,† |
1 School of Physics and Optoelectronics, South China University of Technology, Guangzhou 510000, China;
2 Center of Excellence for Advanced Materials, Dongguan 523808, China |
|
|
|
|
Abstract Combining the first-principles calculations and structural enumeration with recognition, the delithiation process of LiNiO$_{2}$ is investigated, where various supercell shapes are considered in order to obtain the formation energy of Li$_{x}$NiO$_{2}$. Meanwhile, the voltage profile is simulated and the ordered phases of lithium vacancies corresponding to concentrations of 1/4, 2/5, 3/7, 1/2, 2/3, 3/4, 5/6, and 6/7 are predicted. To understand the capacity decay in the experiment during the charge/discharge cycles, deoxygenation and Li/Ni antisite defects are calculated, revealing that the chains of oxygen vacancies will be energetically preferrable. It can be inferred that in the absence of oxygen atom in high delithiate state, the diffusion of Ni atoms is facilitated and the formation of Li/Ni antisite is induced.
|
Received: 19 December 2023
Revised: 09 February 2024
Accepted manuscript online: 19 February 2024
|
|
PACS:
|
82.47.Aa
|
(Lithium-ion batteries)
|
| |
63.20.dk
|
(First-principles theory)
|
| |
31.15.es
|
(Applications of density-functional theory (e.g., to electronic structure and stability; defect formation; dielectric properties, susceptibilities; viscoelastic coefficients; Rydberg transition frequencies))
|
|
| Fund: Project supported by the Science Fund of the Guangdong Major Project of Basic and Applied Basic Research, China (Grant No. 2019B030302011) and the Fund of the Science and Technology Program of Guangzhou, China (Grant No. 202201010090). |
Corresponding Authors:
Xiao-Bao Yang
E-mail: scxbyang@scut.edu.cn
|
Cite this article:
Shuai Peng(彭率), Li-Juan Chen(陈丽娟), Chang-Chun He(何长春), and Xiao-Bao Yang(杨小宝) Atomistic understanding of capacity loss in LiNiO2 for high-nickel Li-ion batteries: First-principles study 2024 Chin. Phys. B 33 058201
|
[1] Dunn B, Kamath H and Tarascon J M 2011 Science 334 928
[2] Goodenough J B 2014 Energy Environ. Sci. 7 14
[3] Seong W M and Manthiram A 2021 Energy Storage Materials 34 250
[4] Mock M, Bianchini M, Fauth F, Albe K and Sicolo S 2021 J. Mater. Chem. A 9 14928
[5] Liu W, Oh P, Liu X, Lee M J, Cho W, Chae S, Kim Y and Cho J 2015 Angew. Chem. Int. Ed. 54 4440
[6] Li J, Downie L E, Ma L, Qiu W and Dahn J R 2015 J. Electrochem. Soc. 162 A1401
[7] Bak S M, Hu E, Zhou Y, Yu X, Senanayake S D, Cho S J, Kim K B, Chung K Y, Yang X Q and Nam K W 2014 ACS Appl. Mater. Interfaces 6 22594
[8] Min K, Kim K, Jung C, Seo S W, Song Y Y, Lee H S, Shin J and Cho E 2016 Journal of Power Sources 315 111
[9] Kowalski P M, Bornhake T, Cheong O, Dohrmann N, Koch Liston A L, Potts S K, Shad A, Tesch R and Ting Y Y 2023 Front. Energy Res. 10 1096190
[10] Spotnitz R and Franklin J 2003 Journal of Power Sources 113 81
[11] Bandhauer T M, Garimella S and Fuller T F 2011 J. Electrochem. Soc. 158 R1
[12] Wang L, Maxisch T and Ceder G 2007 Chem. Mater. 19 543
[13] Min K, Seo S W, Song Y Y, Lee H S and Cho E 2017 Phys. Chem. Chem. Phys. 19 1762
[14] Kang K, Meng Y S, Bréger J, Grey C P and Ceder G 2006 Science 311 977
[15] Guilmard M 2003 Journal of Power Sources 115 305
[16] Kresse G and Hafner J 1993 Phys. Rev. B 47 558
[17] Kresse G and Hafner J 1994 Phys. Rev. B 49 14251
[18] Kresse G and Furthmüller J 1996 Computational Materials Science 6 15
[19] Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169
[20] Blöchl P E 1994 Phys. Rev. B 50 17953
[21] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[22] Wang L, Maxisch T and Ceder G 2006 Phys. Rev. B 73 195107
[23] Jain A, Hautier G, Moore C J, Ping Ong S, Fischer C C, Mueller T and Persson K A, Ceder G 2011 Comput. Mater. Sci. 50 2295
[24] He C C, Liao J H, Qiu S B, Zhao Y J and Yang X B 2021 Comput. Mater. Sci. 193 110386
[25] Cen Y J, He C C, Qiu S B, Zhao Y J and Yang X B 2022 Phys. Rev. Mater. 6 L050801
[26] Stefan Maintz, Volker L. Deringer, Andrei L. Tchougreeff and Richard Dronskowski 2016 J. Comput. Chem. 37 1030
[27] Arroyo y de Dompablo M E, Van der Ven A and Ceder G 2002 Phys. Rev. B 66 064112
[28] Das H, Urban A, Huang W and Ceder G 2017 Chem. Mater. 29 7840
[29] Aydinol M K, Kohan A F, Ceder G, Cho K and Joannopoulos J 1997 Phys. Rev. B 56 1354
[30] Liu L, He C C, Zeng J, Peng Y H, Chen W Y, Zhao Y J and Yang X B 2021 J. Phys. Chem. C 125 7077 |
| No Suggested Reading articles found! |
|
|
Viewed |
|
|
|
Full text
|
|
|
|
|
Abstract
|
|
|
|
|
Cited |
|
|
|
|
Altmetric
|
|
blogs
Facebook pages
Wikipedia page
Google+ users
|
Online attention
Altmetric calculates a score based on the online attention an article receives. Each coloured thread in the circle represents a different type of online attention. The number in the centre is the Altmetric score. Social media and mainstream news media are the main sources that calculate the score. Reference managers such as Mendeley are also tracked but do not contribute to the score. Older articles often score higher because they have had more time to get noticed. To account for this, Altmetric has included the context data for other articles of a similar age.
View more on Altmetrics
|
|
|
