Mechanistic aspects of ammonia synthesis on Ta₃N₅ surfaces in the presence of intrinsic nitrogen vacancies

Article


Zeinalipour-Yazdi, C. 2021. Mechanistic aspects of ammonia synthesis on Ta₃N₅ surfaces in the presence of intrinsic nitrogen vacancies. Physical Chemistry Chemical Physics. 23 (11), pp. 6959-6963. https://doi.org/10.1039/D1CP00275A
AuthorsZeinalipour-Yazdi, C.
Abstract

A possible dinitrogen activation and the ammonia synthesis mechanism were studied on the (100), (010) and (001) surfaces of Ta₃N₅ that contain intrinsic nitrogen vacancies. The study suggests that intrinsic nitrogen vacancies can become catalytic centers for the ammonia synthesis reaction on Ta₃N₅via a Langmuir–Hinshelwood mechanism, which may explain the moderate production of ammonia at high temperatures. In the proposed mechanism, dinitrogen is activated in a peculiar side on a sandwich-like configuration between two surface Ta atoms. Calculation of reaction activation barriers suggests that the mechanism proceeds via moderate barriers but some elementary reaction steps involve the strong adsorption of ammonia which appears to poison the surface catalytic sites on Ta₃N₅.

JournalPhysical Chemistry Chemical Physics
Journal citation23 (11), pp. 6959-6963
ISSN1463-9084
Year2021
PublisherRoyal Society of Chemistry
Accepted author manuscript
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File Access Level
Anyone
Digital Object Identifier (DOI)https://doi.org/10.1039/D1CP00275A
Publication dates
Online01 Mar 2021
Publication process dates
Accepted28 Feb 2021
Deposited13 Jul 2021
Copyright holder© 2021 The Author
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