Oct 2026
Machine-learning-accelerated discovery of a σ-channel C-O activation mechanism.
Carbon dioxide (CO2) electroreduction is a promising route for carbon recycling and energy regeneration, with the development of dual-atom catalysts (DACs) being critical to its advancement. Conventional density functional theory (DFT) calculations and machine learning (ML) models based on DFT-derived descriptors are p...
Jia-Hao Cui, Hui Ding, Zheng Chen et al.
· Physical Chemistry, Chemical... · 0 citations