Combination of theoretical and in situ experimental investigations of the role of lithium dopant in manganese nitride: a two-stage reagent for ammonia synthesis

Laassiri, Said, Zeinalipour-Yazdi, Constantinos D., Bion, Nicolas, Catlow, C. Richard A. ORCID: https://orcid.org/0000-0002-1341-1541 and Hargreaves, Justin S. J. 2021. Combination of theoretical and in situ experimental investigations of the role of lithium dopant in manganese nitride: a two-stage reagent for ammonia synthesis. Faraday Discussions 229 , pp. 281-296. 10.1039/C9FD00131J

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Abstract

Manganese nitride related materials are of interest as two-stage reagents for ammonia synthesis via nitrogen chemical looping. However, unless they are doped with a co-cation, manganese nitrides are thermochemically stable and a high temperature is required to produce ammonia under reducing conditions, thereby hindering their use as nitrogen transfer materials. Nevertheless, when lithium is used as dopant, ammonia generation can be observed at a reaction temperature as low as 300 °C. In order to develop strategies for the improvement of the reactivity of nitride materials in the context of two-stage reagents, it is necessary to understand the intrinsic role of the dopant in the mechanism of ammonia synthesis. To this end, we have investigated the role of lithium in increasing the manganese nitride reactivity by in situ neutron diffraction studies and N2 and H2 isotopic exchange reactions supplemented by DFT calculations.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Chemistry Cardiff Catalysis Institute (CCI) Advanced Research Computing @ Cardiff (ARCCA)
Additional Information:	This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Publisher:	Royal Society of Chemistry
ISSN:	1364-5498
Date of First Compliant Deposit:	14 June 2021
Date of Acceptance:	22 January 2020
Last Modified:	05 May 2023 04:07
URI:	https://orca.cardiff.ac.uk/id/eprint/141889

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