High-entropy alloys in electrocatalysis: from fundamentals to applications

JT Ren, L Chen, HY Wang, ZY Yuan - Chemical Society Reviews, 2023 - pubs.rsc.org
High-entropy alloys (HEAs) comprising five or more elements in near-equiatomic
proportions have attracted ever increasing attention for their distinctive properties, such as …

Review of progress in calculation and simulation of high-temperature oxidation

D Gao, Z Shen, K Chen, X Zhou, H Liu, J Wang… - Progress in Materials …, 2024 - Elsevier
High-temperature oxidation can precipitate chemical and mechanical degradations in
materials, potentially leading to catastrophic failures. Thus, understanding the mechanisms …

High‐entropy catalyst—a novel platform for electrochemical water splitting

Y Zhai, X Ren, B Wang, S Liu - Advanced Functional Materials, 2022 - Wiley Online Library
High‐entropy materials (HEMs) have been in the spotlight as emerging catalysts for
electrochemical water splitting. In particular, HEM catalysts feature multi‐element active sites …

Stabilization, characterization, and electrochemical applications of high‐entropy oxides: critical assessment of crystal phase–properties relationship

GM Tomboc, X Zhang, S Choi, D Kim… - Advanced Functional …, 2022 - Wiley Online Library
Abstract High‐entropy oxides (HEOs), a class of newly emerging energy conversion and
storage technology materials, have gained significant interest due to their unique structure …

Formation ability descriptors for high-entropy diborides established through high-throughput experiments and machine learning

H Meng, R Yu, Z Tang, Z Wen, H Yu, Y Chu - Acta Materialia, 2023 - Elsevier
Establishing formation ability descriptors is essential for facilitating the discovery and design
of high-entropy diborides (HEBs) with tailorable properties. In this work, we establish an …

Machine intelligence accelerated design of conductive MXene aerogels with programmable properties

S Shrestha, KJ Barvenik, T Chen, H Yang, Y Li… - Nature …, 2024 - nature.com
Designing ultralight conductive aerogels with tailored electrical and mechanical properties is
critical for various applications. Conventional approaches rely on iterative, time-consuming …

Inverse design of truss lattice materials with superior buckling resistance

M Maurizi, C Gao, F Berto - npj Computational Materials, 2022 - nature.com
Manipulating the architecture of materials to achieve optimal combinations of properties
(inverse design) has always been the dream of materials scientists and engineers. Lattices …

In silico chemical experiments in the age of AI: From quantum chemistry to machine learning and back

A Aldossary, JA Campos‐Gonzalez‐Angulo… - Advanced …, 2024 - Wiley Online Library
Computational chemistry is an indispensable tool for understanding molecules and
predicting chemical properties. However, traditional computational methods face significant …

Tunable valley-spin splitting in a Janus monolayer and giant valley polarization via vanadium do**

J Zhao, Y Qi, C Yao, H Zeng - Physical Review B, 2024 - APS
Exploring spin-valley coupling in two-dimensional (2D) materials with strong spin-orbit
coupling (SOC) is of great significance for fundamental physics and practical applications …

Sliding ferroelectricity in bilayer honeycomb structures: A first-principles study

Z Wang, Z Gui, L Huang - Physical Review B, 2023 - APS
The sliding ferroelectricity is engineered by artificially stacking the nonpolar two-dimensional
(2D) materials, which greatly broadens the 2D ferroelectrics from very few candidate …