Jia-Hao Cui

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...