Review
Open access
Jul 2026
From Experiment-Driven to Theory- and Data-Driven: A Computational Paradigm Shift in High-Entropy Electrocatalyst Design.
A compact DFT-ML-MD closed-loop framework is proposed that links atomic-scale energetics to device-level metrics, with the aim of guiding the accelerated discovery and deployment of high-activity, durable high-entropy electrocatalysts for sustainable energy.
Fangshi Fan, Wei-Wei Cai, Zhen Huang et al.
· Advances in Materials · 0 citations