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

A Massaro, F Fasulo, A Pecoraro, A Langella… - Physical Chemistry …, 2023 - pubs.rsc.org
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 …

Structural Evolution of Air-Exposed Layered Oxide Cathodes for Sodium-Ion Batteries: An Example of Ni-doped NaxMnO2

G Brugnetti, C Triolo, A Massaro, I Ostroman… - Chemistry of …, 2023 - ACS Publications
Sodium-ion batteries have recently aroused the interest of industries as possible
replacements for lithium-ion batteries in some areas. With their high theoretical capacities …

Ru-Doping of P2-NaxMn0.75Ni0.25O2-Layered Oxides for High-Energy Na-Ion Battery Cathodes: First-Principles Insights on Activation and Control of Reversible …

A Massaro, A Langella, C Gerbaldi… - ACS Applied Energy …, 2022 - ACS Publications
Design and development of high-energy, efficient, and structurally stable positive electrodes
for Na-ion batteries (NIBs) have recently been focusing on layered transition metal oxides …

High-Performance Full Sodium Cells Based on MgO-Treated P2-Type Na0.67(Mn0.5Fe0.5)1−xCoxO2 Cathodes

N Taskiran, S Altundag, V Koleva, E Altin, M Arshad… - Batteries, 2023 - mdpi.com
Herein, we design a cathode material based on layered Na2/3 (Mn1/2Fe1/2) O2 for practical
application by combining the Co substitution and MgO treatment strategies. The oxides are …

First-Principles Insights on Solid-State Phase Transitions in P2-NaxMnO2-Based High Energy Cathode during Na-Ion Battery Operations

A Langella, A Massaro, AB Muñoz-García… - Chemistry of …, 2024 - ACS Publications
Manganese-based layered oxides hold great promise as cathode materials for sodium-ion
batteries (NIBs), offering environmental benefits and abundant resource availability. While …

P2-Type Na0.84Li0.1Ni0.27Mn0.63O2-Layered Oxide Na-Ion Battery Cathode: Structural Insights and Electrochemical Compatibility with Room-Temperature Ionic …

A Massaro, G Lingua, F Bozza, A Piovano… - Chemistry of …, 2024 - ACS Publications
Modern technologies that can replace state-of-the-art Li-ion batteries (LIBs), such as Na-ion
batteries (NIBs), are currently driving new advancements in energy storage research …

Effects of Fe and Li2MnO3‐like domains on structural stability in Co‐free Li‐rich layered oxide cathodes

Y Zhang, M Yan, X Guo, X Zhang, J Liu… - … Journal of Quantum …, 2024 - Wiley Online Library
Abstract The aggregation of Li2MnO3‐like domains in Li‐rich layered oxides (LLOs) causes
severe capacity/voltage fading, which seriously impedes their commercial applications …

First‐principles study of high‐entropy sulfides and their alkali metal‐doped modification as cathode material for sodium‐ion batteries

S Li, L Tong, B Zhang, X Fu - ChemPhysChem, 2024 - Wiley Online Library
High‐entropy materials (HEMs) have been explored as high‐capacity cathode materials for
sodium‐ion batteries (SIBs) due to their excellent structural stability and abundant metal …

Ab Initio Modeling of Layered Oxide High-Energy Cathodes for Na-Ion Batteries

A Massaro, F Fasulo, A Langella… - Computational Design of …, 2024 - Springer
This chapter reviews the current research and main challenges in the first-principles
description of layered oxides as emerging cathode materials for Na-ion batteries. Most …

Applications of Ab Initio Molecular Dynamics for Modeling Batteries

J Young, M Smeu - Computational Design of Battery Materials, 2024 - Springer
Classical molecular dynamics (MD) has often been used to study the properties of
electrolytes in battery systems owing to the large system sizes and long time scales that are …