Lowering the C–H bond activation barrier of methane by means of SAC@Cu(111): periodic DFT investigations
Meema Bhati, Jignesh Dhumal, Kavita Joshi
Abstract
Methane has long been in the world's spotlight as the simplest yet one of the most notorious hydrocarbons; here, we study the efficiency of single-atom catalysts (SACs) for methane activation using density functional theory (DFT).
Topics & Concepts
ChemistryMethaneDensity functional theoryCatalysisAtom (system on chip)Activation barrierComputational chemistryPhotochemistryPhysical chemistryOrganic chemistryEmbedded systemComputer scienceCatalytic Processes in Materials ScienceAmmonia Synthesis and Nitrogen ReductionAsymmetric Hydrogenation and Catalysis