Screening of single-atom catalysts for CO<sub>2</sub> electroreduction to CH<sub>4</sub> using DFT calculations and machine learning
Jingzhuo Zhou, Zhengyu Gu, Xiaobing Wang, Xiuyun Zhang, Yixin Ouyang, Li Shi
Abstract
An enhanced high-throughput DFT screening model additionally incorporates *OH reduction to refine selectivity, identifying 9 CO 2 RR-active TM@C 5 N SACs. Machine learning reveals key descriptors, guiding catalyst design.
Topics & Concepts
CatalysisRenewable energyMethaneAtom (system on chip)Reduction (mathematics)Materials scienceRedoxCombinatorial chemistryNanotechnologyChemistryPhotochemistryComputer scienceInorganic chemistryEngineeringOrganic chemistryEmbedded systemElectrical engineeringMathematicsGeometryMachine Learning in Materials ScienceCO2 Reduction Techniques and CatalystsCatalysis and Oxidation Reactions