Jun-Jia Xu

Designing highly efficient C-coordinated single-atom catalysts for CO2 reduction through modulating metal center and its second coordination sphere: A combined DFT and machine learning approach.

Electrochemical CO2 reduction (CO2RR) plays a crucial role in realizing carbon circulation and reducing CO2 emissions. In this realm, single atom catalyst (SAC) is one promising catalyst owing to its maximal atom utilization and high catalytic performance. Herein, in this study, we designed 520 surface models of TM-C3...