Structures and ammonia synthesis activity of hexagonal ruthenium iron nitride phases.
iScience
; 27(9): 110795, 2024 Sep 20.
Article
em En
| MEDLINE
| ID: mdl-39290839
ABSTRACT
A series of ruthenium iron nitride phases with RuFe ratios of ca. 13 were synthesized by ammonolysis. When the ammonolysis temperature was above 500°C, the obtained RuxFe3Ny materials had a ε-Fe3N (P6322) structure, while two similar phases were present when the ammonolysis was lower than 500°C. Powder neutron diffraction identified one phase as relating to the ε-Fe3N structure, while the other had a disordered NiAs-type (P63/mmc) structure. These ternary metal nitrides show ammonia synthesis activity at low temperature (200°C-300°C) and ambient pressure, which can be related to the loss of lattice nitrogen. Steady state catalytic performance at 400°C is associated with ruthenium-iron alloy. Additionally, density functional theory calculations were performed using an approximate model for the disordered hexagonal phase, revealing that this phase is more stable than a cubic anti-perovskite phase which has been previously investigated computationally, and corroborating the experimental findings of the present work.
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01-internacional
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MEDLINE
Idioma:
En
Ano de publicação:
2024
Tipo de documento:
Article