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
TypeArticle
TitleMechanistic aspects of ammonia synthesis on Ta3N5 surfaces in the presence of intrinsic nitrogen vacancies
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.

Keywordsammonia synthesis mechanism; tantalum nitride; Ta3N5; DFT-D3
PublisherRoyal Society of Chemistry (RSC)
JournalPhysical Chemistry Chemical Physics
ISSN1463-9076
Electronic1463-9084
Publication dates
Online01 Mar 2021
Print25 Mar 2021
Publication process dates
Deposited26 Jul 2021
Accepted28 Feb 2021
Output statusPublished
Accepted author manuscript
Copyright Statement

This is an Accepted Manuscript of an article published by the Royal Society of Chemistry in Physical Chemistry Chemical Physics, the final published version is available at: https://doi.org/10.1039/D1CP00275A

Digital Object Identifier (DOI)https://doi.org/10.1039/d1cp00275a
LanguageEnglish
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