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The integration of experiment and computational modelling in heterogeneously catalysed ammonia synthesis over metal nitrides

Zeinalipour-Yazdi, Constantinos D., Hargreaves, Justin S. J., Laassiri, Said and Catlow, C. Richard A. ORCID: 2018. The integration of experiment and computational modelling in heterogeneously catalysed ammonia synthesis over metal nitrides. Physical Chemistry Chemical Physics 20 (34) , pp. 21803-21808. 10.1039/C8CP04216K

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In this perspective we present recent experimental and computational progress in catalytic ammonia synthesis research on metal nitrides involving a combined approach. On this basis, it suggested that the consideration of nitrogen vacancies in the synthesis of ammonia can offer new low energy pathways that were previously unknown. We have shown that metal nitrides that are also known to have high activity for ammonia synthesis can readily form nitrogen vacancies on their surfaces. These vacancies adsorb dinitrogen much more strongly than the defect-free surfaces and can efficiently activate the strong N–N triple bond. These fundamental studies suggest that heterogeneously catalysed ammonia synthesis over metal nitrides is strongly affected by bulk and surface defects and that further progress in the discovery of low temperature catalysts relies on more careful consideration of nitrogen vacancies. The potential occurrence of an associative pathway in the case of the Co3Mo3N catalytic system provides a possible link with enzymatic catalysis, which will be of importance in the design of heterogeneous catalytic systems operational under process conditions of reduced severity which are necessary for the development of localised facilities for the production of more sustainable “green” ammonia.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Advanced Research Computing @ Cardiff (ARCCA)
Cardiff Catalysis Institute (CCI)
Publisher: Royal Society of Chemistry
ISSN: 1463-9076
Funders: EPSRC
Date of First Compliant Deposit: 1 October 2018
Date of Acceptance: 2 August 2018
Last Modified: 04 May 2023 21:03

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