Issue 28, 2023

First-principles design of nanostructured electrode materials for Na-ion batteries: challenges and perspectives

Abstract

Post-lithium batteries are emerging as viable solutions for sustainable energy transition. Effective deployment in the market calls for great research efforts in the identification of novel component materials and the assessment of related working principles. Computational modelling can be a key player in boosting innovation and development by enabling rational strategies for the design of appropriately tuned materials with optimized activity towards battery operating processes. By gaining access to the structural and electronic features of functional electrodes, state-of-the-art DFT methods can unveil the subtle structure–property relationship that affects the uptake, transport, and storage efficiency. Hereby, we aim at reviewing the research status of theoretical advances in the field of Na-ion batteries (NIBs) and illustrating to what extent atomistic insights into sodiation/desodiation mechanisms of nanostructured materials can assist the development of effective anodes and cathodes for stable and highly performing devices. Thanks to increasing computer power and fruitful cooperation between theory and experiments, the route for effective design methodologies is being paved and will feed the upcoming developments in NIB technology.

Graphical abstract: First-principles design of nanostructured electrode materials for Na-ion batteries: challenges and perspectives

Article information

Article type
Perspective
Submitted
16 mar 2023
Accepted
20 jun 2023
First published
21 jun 2023
This article is Open Access
Creative Commons BY-NC license

Phys. Chem. Chem. Phys., 2023,25, 18623-18641

First-principles design of nanostructured electrode materials for Na-ion batteries: challenges and perspectives

A. Massaro, F. Fasulo, A. Pecoraro, A. Langella, A. B. Muñoz-García and M. Pavone, Phys. Chem. Chem. Phys., 2023, 25, 18623 DOI: 10.1039/D3CP01201H

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