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

Zeinalipour-Yazdi, Constantinos D. ORCID logoORCID: https://orcid.org/0000-0002-8388-1549, Hargreaves, Justin S. J., Laassiri, Said and Catlow, C. Richard A. (2021) A comparative analysis of the mechanisms of ammonia synthesis on various catalysts using density functional theory. Royal Society Open Science, 8 (11) , 210952. ISSN 2054-5703 [Article] (doi:10.1098/rsos.210952)

[img] PDF - Published version (with publisher's formatting)
Available under License Creative Commons Attribution 4.0.

Download (1MB)


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.

Item Type: Article
Keywords (uncontrolled): Chemistry, Review articles, comparative, analysis, mechanisms, DFT, ammonia synthesis, reaction mechanism
Research Areas: A. > School of Science and Technology > Natural Sciences
Item ID: 34133
Notes on copyright: © 2021 The Authors. Published by the Royal Society under the terms of the Creative Commons Attribution License http://creativecommons.org/licenses/by/4.0/, which permits unrestricted use, provided the original author and source are credited.
Useful Links:
Depositing User: Jisc Publications Router
Date Deposited: 05 Nov 2021 09:42
Last Modified: 09 Feb 2022 10:44
URI: https://eprints.mdx.ac.uk/id/eprint/34133

Actions (login required)

View Item View Item


Activity Overview
6 month trend
6 month trend

Additional statistics are available via IRStats2.