Mechanistic understanding of N<sub>2</sub> activation: a comparison of unsupported and supported Ru catalysts
Yves Ira A. Reyes, Kai-Shiang Yang, Ho Viet Thang, Carmine Coluccini, Shih-Yuan Chen, Hsin‐Yi Tiffany Chen
Abstract
Our density functional theory calculations reveals a N 2 activation mechanism that explains the different dissociation barriers of N 2 on models of unsupported Ru(0001) terraces, Ru B5 sites, and polar MgO(111)-supported Ru B5 homologues.
Topics & Concepts
Density functional theoryDissociation (chemistry)ChemistryAtomic orbitalBond-dissociation energyCatalysisCluster (spacecraft)Computational chemistryCrystallographyPhysical chemistryElectronComputer scienceBiochemistryQuantum mechanicsProgramming languagePhysicsAmmonia Synthesis and Nitrogen ReductionNanomaterials for catalytic reactionsAdvanced Photocatalysis Techniques