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

Abstract

In this perspective we present the 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 study of the heterogeneously catalysed ammonia synthesis 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 on metal nitrides. The potential occurrence of an associative pathway in the case of the Co3Mo3N catalytic system provides a potential 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.

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Publication details

The article was received on 03 Jul 2018, accepted on 02 Aug 2018 and first published on 03 Aug 2018


Article type: Perspective
DOI: 10.1039/C8CP04216K
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
  • Open access: Creative Commons BY license
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    The integration of experiment and computational modelling in heterogeneously catalysed ammonia synthesis over metal nitrides

    C. D. Zeinalipour-Yazdi, J. Hargreaves, S. Laassiri and R. C. A. Catlow, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C8CP04216K

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