The intrinsic activity descriptor of TM-N<sub>3</sub>-C single-atom catalysts for electrochemical CO<sub>2</sub> reduction: a DFT study
Linmeng Wang, Zhiyuan Liu, Rushuo Li, Hongyi Gao, Ping Yang, Wei Wang, Xiangdong Xue, Shihao Feng, Lingjing Yu, Ge Wang
Abstract
The volcano-shaped physical curve is established between the intrinsic descriptor Ψ and the performance for electrocatalytic CO 2 conversion to CH 4 , and Ru-II, Rh-II, and Pd-II as the promising SACs distribute close to the summit of the volcano curve.
Topics & Concepts
SummitElectrochemistryAtom (system on chip)CatalysisReduction (mathematics)ChemistryMaterials scienceCrystallographyPhysical chemistryElectrodeMathematicsGeometryComputer scienceGeographyBiochemistryEmbedded systemPhysical geographyCO2 Reduction Techniques and CatalystsMachine Learning in Materials ScienceCarbon dioxide utilization in catalysis