The catalytic decomposition of nitrous oxide and the NO + CO reaction over Ni/Cu dilute and single atom alloy surfaces: first-principles microkinetic modelling
Konstantinos G. Papanikolaou, Michail Stamatakis
Abstract
Density functional theory calculations and microkinetic modelling reveal that well-engineered Ni/Cu dilute alloys are promising for the catalytic reduction of NO by CO.
Topics & Concepts
CatalysisNitrous oxideDecompositionDensity functional theoryAlloyChemistryAtom (system on chip)OxideInorganic chemistryPhysical chemistryComputational chemistryOrganic chemistryEmbedded systemComputer scienceCatalytic Processes in Materials ScienceCatalysis and Oxidation ReactionsAmmonia Synthesis and Nitrogen Reduction