Low-T mechanisms of ammonia synthesis on Co3Mo3N

Zeinalipour-Yazdi, C. D., Hargreaves, J. S.J. and Catlow, C. R. A. (2018) Low-T mechanisms of ammonia synthesis on Co3Mo3N. Journal of Physical Chemistry C, 122(11), pp. 6078-6082. (doi: 10.1021/acs.jpcc.7b12364)

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Dispersion-corrected periodic DFT calculations have been applied to elucidate the Langmuir–Hinshelwood (dissociative) and an Eley–Rideal/Mars–van Krevelen (associative) mechanism for ammonia synthesis over Co3Mo3N surfaces, in the presence of surface defects. Comparison of the two distinct mechanisms clearly suggests that apart from the conventional dissociative mechanism, there is another mechanism that proceeds via hydrazine and diazane intermediates that are formed by Eley–Rideal type chemistry, where hydrogen reacts directly with surface activated nitrogen, in order to form ammonia at considerably milder conditions. This result clearly suggests that via surface defects ammonia synthesis activity can be enhanced at milder conditions on one of the most active catalysts for ammonia synthesis.

Item Type:Articles
Glasgow Author(s) Enlighten ID:Hargreaves, Professor Justin
Authors: Zeinalipour-Yazdi, C. D., Hargreaves, J. S.J., and Catlow, C. R. A.
College/School:College of Science and Engineering > School of Chemistry
Journal Name:Journal of Physical Chemistry C
Publisher:American Chemical Society
ISSN (Online):1932-7455
Published Online:08 January 2018
Copyright Holders:Copyright © 2018 American Chemical Society
First Published:First published in Journal of Physical Chemistry C 122(11): 6078-6082
Publisher Policy:Reproduced under a Creative Commons License

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Project CodeAward NoProject NamePrincipal InvestigatorFunder's NameFunder RefLead Dept
652781First principles design of novel ammonia synthesis catalystsJustin HargreavesEngineering and Physical Sciences Research Council (EPSRC)EP/L02537X/1CHEM - CHEMISTRY