Machine learning for alloys

GLW Hart, T Mueller, C Toher, S Curtarolo - Nature Reviews Materials, 2021 - nature.com
Alloy modelling has a history of machine-learning-like approaches, preceding the tide of
data-science-inspired work. The dawn of computational databases has made the integration …

Computational approach inspired advancements of solid-state electrolytes for lithium secondary batteries: from first-principles to machine learning

Z Zheng, J Zhou, Y Zhu - Chemical Society Reviews, 2024 - pubs.rsc.org
The increasing demand for high-security, high-performance, and low-cost energy storage
systems (EESs) driven by the adoption of renewable energy is gradually surpassing the …

Density functional theory calculations for insight into the heterocatalyst reactivity and mechanism in persulfate-based advanced oxidation reactions

P Zhang, Y Yang, X Duan, Y Liu, S Wang - ACS Catalysis, 2021 - ACS Publications
Advanced oxidation processes (AOPs) based on persulfates such as peroxymonosulfate
and peroxydisulfate via heterogeneous catalysts have been a research hotspot due to their …

There and Back Again—The Journey of LiNiO2 as a Cathode Active Material

M Bianchini, M Roca‐Ayats, P Hartmann… - Angewandte Chemie …, 2019 - Wiley Online Library
This Review provides a comprehensive overview of LiNiO2 (LNO), almost 30 years after its
introduction as a cathode active material. We aim to highlight the physicochemical …

Mitigating the kinetic hindrance of single‐crystalline Ni‐Rich cathode via surface gradient penetration of tantalum

YG Zou, H Mao, XH Meng, YH Du… - Angewandte Chemie …, 2021 - Wiley Online Library
Single‐crystalline Ni‐rich cathodes are promising candidates for the next‐generation high‐
energy Li‐ion batteries. However, they still suffer from poor rate capability and low specific …

Layered Cathode Materials for Lithium-Ion Batteries: Review of Computational Studies on LiNi1–xyCoxMnyO2 and LiNi1–xyCoxAlyO2

A Chakraborty, S Kunnikuruvan, S Kumar… - Chemistry of …, 2020 - ACS Publications
At present the most successful rechargeable battery is the Li-ion battery, due to the small
size, high energy density, and low reduction potential of Li. Computational materials science …

Narrowing the gap between theoretical and practical capacities in Li‐ion layered oxide cathode materials

MD Radin, S Hy, M Sina, C Fang, H Liu… - Advanced Energy …, 2017 - Wiley Online Library
Although layered lithium oxides have become the cathode of choice for state‐of‐the‐art Li‐
ion batteries, substantial gaps remain between the practical and theoretical energy …

Rechargeable alkali-ion battery materials: theory and computation

A Van der Ven, Z Deng, S Banerjee, SP Ong - Chemical reviews, 2020 - ACS Publications
Since its development in the 1970s, the rechargeable alkali-ion battery has proven to be a
truly transformative technology, providing portable energy storage for devices ranging from …

Is cobalt needed in Ni-rich positive electrode materials for lithium ion batteries?

H Li, M Cormier, N Zhang, J Inglis, J Li… - Journal of The …, 2019 - iopscience.iop.org
As a derivative of LiNiO 2, NCA (LiNi 1-xy Co x Al y O 2) is widely used in the electric vehicle
industry because of its high energy density. It is thought that Co and Al both play important …

Outside‐In Nanostructure Fabricated on LiCoO2 Surface for High‐Voltage Lithium‐Ion Batteries

S Mao, Z Shen, W Zhang, Q Wu, Z Wang… - Advanced …, 2022 - Wiley Online Library
The energy density of batteries with lithium cobalt oxide (LCO) can be maximized by
increasing the cut‐off voltage to approach the theoretical capacity limit. However, it is not …