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Condens. Matter 2021, 6, 26 2 of 4 The research activities reported in this Special Issue tackle these challenges at different levels using various approaches. 2. Advanced Battery Characterisation In situ and in operando X-ray techniques available at synchrotron radiation facilities provide powerful tools for battery material research, allowing a deep understanding of structural evolution, redox processes, and transport properties during cycling [11], and present us with a new avenue for battery technology characterisation [12]. As an example, in operando X-ray diffraction (XRD) and X-ray absorption have been useful to understand the reversible electrochemical lithiation of potassium iron hexacyanocobaltate [13]. More- over, X-ray resonant inelastic scattering (RIXS) at the oxygen K edge is an experimental soft X-ray technique capable of directly probing the oxygen activity in the redox processes [14]. On the other hand, the use of high-energy X-ray scattering at synchrotron radiation facilities has enabled the study of the electronic wavefunctions associated with redox processes by means of Compton scattering [9,15–17]. An advantage of X-ray Compton scattering is that it can be effectively applied to commercial batteries, thanks to the high penetration power of high-energy X-rays [18,19]. In addition, the large reciprocal space range accessible to high-energy X-rays allows acquiring total scattering data for the analysis of the pair distribution function to study battery materials having short-range order only [20]. The role of internal interfaces in Li migration occurring in Li-ion batteries can be stud- ied using first-principles simulations based on density functional theory (DFT) combined with positron annihilation spectroscopy [21]. The latter can be viewed as a cousin technique of Compton scattering, involving γ-rays instead of hard X-rays, allowing the identifica- tion of defects (that are often attractive for positrons) and their chemical surroundings in materials [22,23]. DFT-based simulations in conjunction with Mössbauer spectroscopy, moreover, can be applied to study the deep connection between magnetism, electronic, and atomic structure in cathode materials [24] allowing the identification of the redox state of cathodes. DFT-based simulations are also able to provide precious information regarding the effect of the local atomic environment and structural deformations on the electrochemical redox potentials [17]. This is well illustrated further by a computational study of the electrochemical potentials in a metal–organic framework used as cathode for Li-ion batteries [25]. In addition, DFT-based methods are used to explain the experi- mentally measured conductivity and capacity of anode materials, such as in high-capacity Na-ion batteries [26]. Most interestingly, such methods have also shown the potential of topological materials, such as Na3Bi, to be used as anode materials [27]. 3. Conclusions The results presented in this Special Issue show important advances in research on rechargeable batteries. We can look into the mechanisms at the heart of battery technolo- gies by applying a combination of quantum mechanical calculations and spectroscopic techniques, practically reconstructing the redox processes. The ultimate goal of this body of research is the development of a probe ensemble capable of visualising lithium insertion in real time and on an atomic scale, in order to enable systematic routes to better battery diagnostics and to improve the efficiency and performance of batteries. Author Contributions: All the authors contributed equally. All authors have read and agreed to the published version of the manuscript. Funding: This research was supported by the Ministry of Education and Culture (Finland). Acknowledgments: We express our thanks to all authors that contributed to this Special Issue, to the journal Condensed Matter that hosts these contributions and to the MDPI staff for their continu- ous support. Conflicts of Interest: The authors declare no conflict of interest.PDF Image | Rechargeable Batteries Spectroscopic and Computational Techniques
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