CO<sub>2</sub> electroreduction on single atom catalysts: the role of the DFT functional
Debolina Misra, Giovanni Di Liberto, Gianfranco Pacchioni
Abstract
framework, as it gives results that are very similar to PBE0 at an acceptable computational cost. The results of this study further underline the importance of the computational framework adopted in predicting the activity of SACs. The work suggests that one needs to go beyond PBE for quantitative estimates, an important consideration when performing screening and high-throughput calculations.
Topics & Concepts
Density functional theoryCatalysisAtom (system on chip)ChemistryComputational chemistryCrystallographyMaterials scienceComputer scienceOrganic chemistryEmbedded systemCO2 Reduction Techniques and CatalystsElectrocatalysts for Energy ConversionMolecular Junctions and Nanostructures