Hui-Long Dong

High-Throughput Screening of MN4 Coordinated Macrocyclic Frameworks for CO Reduction by Combining First-Principles Calculations and Machine Learning

The electrochemical CO reduction reaction (CORR) by single-atom catalysts (SACs) provides a promising route for converting CO into value-added C1 products, but the rational discovery of efficient SACs remains challenging because of the large configurational space and complex reaction network. Herein, we chose two-dim...