Evaluating the size of Fe nanoparticles for ammonia adsorption and dehydrogenation

[Display omitted] The interaction of NH3 with different Fe clusters and nanoparticles was evaluated using a periodic density functional theory method. The preferred adsorption sites, adsorption energies of NH3, the transition states and the corresponding activation energies of the first NH3 dehydrog...

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Veröffentlicht in:	Computational materials science 2016-11, Vol.124, p.220-227
Hauptverfasser:	Otero, G.S., Pascucci, B., Branda, M.M., Miotto, R., Belelli, P.G.
Format:	Artikel
Sprache:	eng
Schlagworte:	Adsorption Ammonia dehydrogenation Clusters Dehydrogenation Density functional theory DFT Exothermic reactions Iron Nanoclusters Nanoparticles Surface chemistry
Online-Zugang:	Volltext
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