Structures and ammonia synthesis activity of hexagonal ruthenium iron nitride phases

Shao, Li, Daisley, Angela, Higham, Michael, Catlow, C. Richard A. ORCID: https://orcid.org/0000-0002-1341-1541, Hargreaves, Justin S.J. and Hector, Andrew L. 2024. Structures and ammonia synthesis activity of hexagonal ruthenium iron nitride phases. iScience 27 (9) , 110795. 10.1016/j.isci.2024.110795

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Abstract

A series of ruthenium iron nitride phases with Ru:Fe ratios of ca. 1:3 were synthesised 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, whilst the other had a disordered NiAs-type (P63/mmc) structure. These ternary metal nitrides show ammonia synthesis activity at low temperature (200-300 °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.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Cardiff Catalysis Institute (CCI) Chemistry
Additional Information:	License information from Publisher: LICENSE 1: URL: http://creativecommons.org/licenses/by-nc-nd/4.0/, Start Date: 2024-08-20
Publisher:	Cell Press
ISSN:	2589-0042
Date of First Compliant Deposit:	27 August 2024
Date of Acceptance:	20 August 2024
Last Modified:	06 Nov 2024 02:31
URI:	https://orca.cardiff.ac.uk/id/eprint/171603

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