Advances and challenges in multiscale characterizations and analyses for battery materials

Abstract

Rechargeable ion batteries are efficient energy storage devices widely employed in portable to largescale applications such as electric vehicles and grids. Electrochemical reactions within batteries are complex phenomena, and they are strongly dependent on the battery materials and systems used. These electrochemical reactions often include detrimental irreversible reactions at various length scales from atomic-to macro-scales, which ultimately determine the overall electrochemical behavior of the system. Understanding such reaction mechanisms is a critical component to improve battery performance. To help this effort, this review article discusses recent advances and remaining challenges in both computational and experimental approaches to better understand dynamic electrochemical reactions in batteries across multiple length scales. Important related findings from this focus issue will also be highlighted. The aim of our focus issue is to contribute to the battery community towards having better understanding of complex reactions occurring in battery devices and of computational and experimental methods to investigate them.

Predicting the Na+ ion transport properties of NaSICON materials using density functional theory and Kinetic Monte Carlo

“…18 Computational methodologies can be utilized to elucidate the microscopic properties, such as the structure and the migration energy prole of ionic pathways, and their inuences on the macroscopic transport behaviour. [54][55][56][57][58][59] To date, however, the focus of computational studies has been mainly on the parent composition Na 1+x Zr 2 Si x P 3−x O 12 , 1-3 which is not sufficient for an adequate understanding of NaSICONs. 53,[60][61][62][63][64][65][66][67][68][69] Therefore, there is a need to investigate various substituted structures over entire compositional ranges using reliable, loweffort computational techniques.…”

In situ neutron diffraction to investigate the solid-state synthesis of Ni-rich cathode materials

“…attention. In tandem with the improved accessibility of advanced characterization techniques, beamlines at both synchrotron and neutron sources now offer specialized sample environments that can be used to study materials under nonambient conditions, such as applied temperature, pressure or even magnetic fields (Hansen & Kohlmann, 2014;Bianchini et al, 2022;Bailey, 2003;Salamat et al, 2014). Variable-temperature sample environments offer the ability to probe materials during both heating and cooling above or below ambient temperatures.…”