Understanding and tackling the activity and selectivity issues for methane to methanol using single atom alloys
Rhys J. Bunting, Peter S. Rice, Zihao Yao, Jillian M. Thompson, P. Hu
Abstract
The process for the direct oxidation of methane to methanol is investigated on single atom alloys using density functional theory. A catalyst search is performed across FCC metal single atom alloys. 7 single atom alloys are found as candidates and microkinetic modelling is performed. The activity and selectivity are remarkably improved over that of pure palladium metal, yet remain unideal.
Topics & Concepts
SelectivityMethanolMethaneAtom (system on chip)ChemistryCombinatorial chemistryChemical engineeringMaterials scienceNanotechnologyCatalysisOrganic chemistryComputer scienceEngineeringEmbedded systemCatalytic Processes in Materials ScienceCatalysis and Oxidation ReactionsElectrocatalysts for Energy Conversion