Kinetic and mechanistic analysis of NH<sub>3</sub>decomposition on Ru(0001), Ru(111) and Ir(111) surfaces
Xiuyuan Lu, Jing Zhang, Wenkai Chen, Alberto Roldán
Abstract
The NH<sub>3</sub>decomposition mechanisms on Ru, hcp and fcc, and Ir were unraveled by DFT and implemented in microkinetic simulations resulting in good agreement with experiments.
Topics & Concepts
Kinetic energyRutheniumDecompositionChemistryPhysical chemistryComputational chemistryAnalytical Chemistry (journal)PhysicsCatalysisEnvironmental chemistryOrganic chemistryQuantum mechanicsAmmonia Synthesis and Nitrogen ReductionCatalytic Processes in Materials ScienceNanomaterials for catalytic reactions