A comparative analysis of the mechanisms of ammonia synthesis on various catalysts using density functional theory

Article


Zeinalipour-Yazdi, C., Hargreaves, J. S. J., Laassiri, S. and Catlow, C. R. A. 2021. A comparative analysis of the mechanisms of ammonia synthesis on various catalysts using density functional theory. Royal Society Open Science. 8 (Art. 210952). https://doi.org/10.1098/rsos.210952
AuthorsZeinalipour-Yazdi, C., Hargreaves, J. S. J., Laassiri, S. and Catlow, C. R. A.
Abstract

In this review, we present the recent progress in ammonia synthesis research using density functional theory (DFT) calculations on various industrial catalysts, metal nitrides and nano-cluster-supported catalysts. The mechanism of ammonia synthesis on the industrial Fe catalyst is generally accepted to be a dissociative mechanism. We have recently found, using DFT techniques, that on Co₃Mo₃N (111) surfaces, an associative mechanism in the synthesis of ammonia can offer a new low-energy pathway that was previously unknown. In particular, we have shown that metal nitrides that are also known to have high activity for ammonia synthesis can readily form nitrogen vacancies which can activate dinitrogen, thereby promoting the associative mechanism. These fundamental studies suggest that a promising route to the discovery of low-temperature ammonia synthesis catalysts will be to identify systems that proceed via the associative mechanism, which is closer to the nitrogen-fixation mechanism occurring in nitrogenases.

Journal Royal Society Open Science
Journal citation8 (Art. 210952)
ISSN2054-5703
Year2021
PublisherThe Royal Society
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Anyone
Digital Object Identifier (DOI)https://doi.org/10.1098/rsos.210952
Publication dates
Online03 Nov 2021
Publication process dates
Accepted20 Sep 2021
Deposited08 Nov 2021
FunderEngineering and Physical Sciences Research Council (EPSRC)
Copyright holder© 2021 The Authors
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