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Review Identifying Redox Orbitals and Defects in Lithium-Ion Cathodes with Compton Scattering and Positron Annihilation Spectroscopies: A Review Johannes Nokelainen 1,2,* , Bernardo Barbiellini 1,2 , Jan Kuriplach 3 , Stephan Eijt 4 , Rafael Ferragut 5 , Xin Li 1,5 , Veenavee Kothalawala 1 , Kosuke Suzuki 6 , Hiroshi Sakurai 6 , Hasnain Hafiz 7 , Katariina Pussi 1 , Fatemeh Keshavarz 1 and Arun Bansil 2 Department of Physics, School of Engineering Science, LUT University, FI-53851 Lappeenranta, Finland; bernardo.barbiellini@lut.fi (B.B.); xin.li@lut.fi (X.L.); veenavee.kothalawala@lut.fi (V.K.); katariina.pussi@lut.fi (K.P.); fatemeh.keshavarz@lut.fi (F.K.) Department of Physics, Northeastern University, Boston, MA 02115, USA; ar.bansil@northeastern.edu Department of Low Temperature Physics, Faculty of Mathematics and Physics, Charles University, V Holešovicˇkách 2, CZ-180 00 Prague, Czech Republic; jan.kuriplach@mff.cuni.cz Department of Radiation Science and Technology, Faculty of Applied Sciences, Delft University of Technology, Mekelweg 15, NL-2629 JB Delft, The Netherlands; s.w.h.eijt@tudelft.nl L-NESS and Department of Physics, Politecnico di Milano, Via Anzani 42, 22100 Como, Italy; rafael.ferragut@polimi.it Graduate School of Science and Technology, Gunma University, Kiryu 376-8515, Japan; kosuzuki@gunma-u.ac.jp (K.S.); sakuraih@gunma-u.ac.jp (H.S.) Department of Mechanical Engineering, Carnegie Mellon University, Pittsburgh, PA 15213, USA; hafiz.h@northeastern.edu Citation: Nokelainen, J.; Barbiellini, B.; Kuriplach, J.; Eijt, S.; Ferragut, R.; Li, X.; Kothalawala, V.; Suzuki, K.; Sakurai, H.; Hafiz, H.; et al. Identifying Redox Orbitals and Defects in Lithium-Ion Cathodes with Compton Scattering and Positron Annihilation Spectroscopies: A Review. Condens. Matter 2022, 7, 47. https://doi.org/10.3390/ condmat7030047 Academic Editor: Antonio Bianconi Received: 3 June 2022 Accepted: 22 July 2022 Published: 26 July 2022 Publisher’s Note: MDPI stays neutral with regard to jurisdictional claims in published maps and institutional affil- iations. Copyright: © 2022 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https:// creativecommons.org/licenses/by/ 4.0/). 1 2 3 4 5 6 7 * Correspondence: j.nokelainen@northeastern.edu Abstract: Reduction-oxidation(redox)reactionsthattransferconductionelectronsfromtheanodeto the cathode are the fundamental processes responsible for generating power in Li-ion batteries. Elec- tronic and microstructural features of the cathode material are controlled by the nature of the redox orbitals and how they respond to Li intercalation. Thus, redox orbitals play a key role in performance of the battery and its degradation with cycling. We unravel spectroscopic descriptors that can be used to gain an atomic-scale handle on the redox mechanisms underlying Li-ion batteries. Our focus is on X-ray Compton Scattering and Positron Annihilation spectroscopies and the related computational approaches for the purpose of identifying orbitals involved in electrochemical transformations in the cathode. This review provides insight into the workings of lithium-ion batteries and opens a pathway for rational design of next-generation battery materials. Keywords: Li-ion battery; cathode materials; redox orbitals; X-ray compton scattering; positron annihilation spectroscopy; first principles calculations; density functional theory 1. Introduction Lithium-ion batteries (LIBs), which have also been referred to as rocking-chair LIBs, are the result of a long process of research and development [1–4]. They were proposed by Michel Armand in the 1970s [5] and are based on the concept of a reversible flow of Li+ ions between an anode and a cathode. In 2019, the Nobel Prize in Chemistry was awarded to John B. Goodenough, M. Stanley Whittingham, and Akira Yoshino for their contributions to LIBs [6]—a key technology underlying wireless electronics, smart phones, and laptops in the transformation of the automotive sector [7]. In the past, the field of electrochemistry involved in battery materials was not well connected with condensed matter physics community, despite its exploration of oxide materials for superconductivity and magnetism. However, the functional oxides have also turned out to be promising materials for LIB cathodes [8–10], and advanced spectroscopies and computational techniques, which are Condens. Matter 2022, 7, 47. https://doi.org/10.3390/condmat7030047 https://www.mdpi.com/journal/condensedmatterPDF Image | Compton Scattering and Positron Annihilation Spectroscopies
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