Understanding the activity of single atom catalysts for CO<sub>2</sub> reduction to C<sub>2</sub> products: A high throughput computational screening
Afshana Hassan, Manzoor Ahmad Dar
Abstract
First principles-based simulations to investigate the catalytic activity of 27 different SACs for CO 2 conversion to ethene and ethanol.
Topics & Concepts
ChemistryCatalysisThroughputReduction (mathematics)Atom (system on chip)EthanolCombinatorial chemistryComputational chemistryOrganic chemistryParallel computingTelecommunicationsGeometryComputer scienceMathematicsWirelessCO2 Reduction Techniques and CatalystsCatalytic Processes in Materials ScienceCatalysis and Oxidation Reactions