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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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Organizations and authors

LUT University

Barbiellini Bernardo Orcid -palvelun logo

Kothalawala Veenavee

Publication type

Publication format

Article

Parent publication type

Compilation

Article type

Other article

Audience

Scientific

Peer-reviewed

Peer-Reviewed

MINEDU's publication type classification code

A3 Book section, Chapters in research books

Publication channel information

Publisher

Springer

Volume

150

Pages

557-573

​Publication forum

68505

​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