Rational Design of Battery Materials Through Spectroscopic Characterization and Computational Modeling of Redox Orbitals
Year of publication
2024
Authors
Suzuki Kosuke; Hafiz Hasnain; Kothalawala Veenavee Nipunika; Barbiellini Bernardo; Sakurai Hiroshi; Bansil Arun
Abstract
Reduction-oxidation (redox) reactions are the key electrochemical processes at play in lithium-ion batteries (LIBs). Redox reactions are responsible for generating currents in external circuits by transferring electrons from an anode to a cathode. However, observation of redox orbitals to gain an atomic-level understanding of how they evolve under lithiation and delithiation processes has proven very challenging. In this connection, we have shown that high-energy synchrotron X-ray Compton scattering experiments combined with accurate first-principles modeling of electronic and magnetic structures of battery materials can provide atomic-scale visualization of redox orbitals in working batteries. Our analysis reveals robust spectroscopic descriptors that allow a handle on the reversibility and stability of battery materials and a new paradigm for the rational design of these materials.
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Publication type
Publication format
Article
Parent publication type
Compilation
Article type
Other article
Audience
ScientificPeer-reviewed
Peer-ReviewedMINEDU's publication type classification code
A3 Book section, Chapters in research booksPublication channel information
Parent publication name
Publisher
Volume
150
Pages
557-573
ISSN
ISBN
Publication forum
Publication forum level
1
Open access
Open access in the publisher’s service
No
Self-archived
Yes
Other information
Fields of science
Physical sciences
Keywords
[object Object],[object Object],[object Object],[object Object]
Internationality of the publisher
International
International co-publication
Yes
Co-publication with a company
Yes
DOI
10.1007/978-3-031-47303-6_22
The publication is included in the Ministry of Education and Culture’s Publication data collection
Yes