Computational approaches to dissociative chemisorption on metals: towards chemical accuracy
Geert–Jan Kroes
Abstract
The theoretical description of dissociative chemisorption of isolated molecules on metal surfaces is discussed. Emphasis is put on methods that deliver chemical accuracy for the dissociative chemisorption probability S 0 , so that Δ ≤ 1 kcal mol −1 .
Topics & Concepts
ChemisorptionDissociativeChemistryMetalMoleculeComputational chemistryChemical physicsPhysical chemistryOrganic chemistryAdsorptionMedicinePharmacologyAdvanced Chemical Physics StudiesMolecular Junctions and NanostructuresMachine Learning in Materials Science