File Download

There are no files associated with this item.

  • Find it @ UNIST can give you direct access to the published full text of this article. (UNISTARs only)
Related Researcher

김광수

Kim, Kwang S.
Read More

Views & Downloads

Detailed Information

Cited time in webofscience Cited time in scopus
Metadata Downloads

Al-Doping Driven Suppression of Capacity and Voltage Fadings in 4d-Element Containing Li-Ion-Battery Cathode Materials: Machine Learning and Density Functional Theory

Author(s)
Ha, MiranHajibabaei, AmirKim, Dong YeonSingh, Aditya NarayanYun, JeonghunMyung, Chang WooKim, Kwang S.
Issued Date
2022-08
DOI
10.1002/aenm.202201497
URI
https://scholarworks.unist.ac.kr/handle/201301/62041
Citation
ADVANCED ENERGY MATERIALS, v.12, no.30, pp.2201497
Abstract
The anion redox reaction in high-energy-density cathode materials such as Li-excess layered oxides suffers from voltage/capacity fadings due to irreversible structural instability. Here, exploiting density functional theory (DFT) as well as fast simulations using the universal potential/forces generated from the newly developed sparse Gaussian process regression (SGPR) machine learning (ML) method, the very complicated/complex structures, X-ray absorption near-edge-structure (XANES) spectra, redox phenomena, and Li diffusion of these battery materials depending on charging/discharging processes is investigated. It is found that voltage/capacity fadings are strongly suppressed in 4d-element-containing cathodes by Al-doping. The suppressed fadings are discussed in view of the structural and electronic changes depending on charged/discharged states which are reflected in their extended X-ray absorption fine structure and XANES spectra. According to crystal orbital Hamilton populations (COHP) and Bader charge analyses of Li1.22Ru0.61Ni0.11Al0.06O2 (Al-LRNO), the Al-doping helps in forming Ni-Al bonding and hence strengthens the bonding-orbital characteristics in Al-O bonds. This strengthened Al-O bonding hinders oxygen oxidation and thus enhances structural stability, diminishing safety concerns. The Al-doping driven suppression of capacity fading and voltage decay is expected to help in designing stable reversible layered cathode materials.
Publisher
WILEY-V C H VERLAG GMBH
ISSN
1614-6832
Keyword (Author)
Al-dopingcapacity fadingdensity functional theoryhigh-capacity cathodeslithium-ion batteriesmachine learningvoltage decay
Keyword
CATION-DISORDERED OXIDESREDOX CHEMISTRYPHASE-STABILITYAB-INITIOLITHIUM1ST-PRINCIPLESVISUALIZATIONCHALLENGESENERGETICSSPECTRA

qrcode

Items in Repository are protected by copyright, with all rights reserved, unless otherwise indicated.