Synthesis and Characterization of Ammonia Synthesis Catalysts

A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Inorganic Crystalline Materials".

Deadline for manuscript submissions: 20 July 2024 | Viewed by 1044

Special Issue Editor


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Guest Editor
Faculty of Computing, Mathematics, Engineering and Natural Sciences, Northeastern University London, London E1W 1LP, UK
Interests: reaction mechanisms; computational chemistry; catalysis

Special Issue Information

Dear Colleagues,

The synthesis of ammonia has been one of the milestones of catalysis for over 100 years. It is a vital chemical compound that serves as a cornerstone in various industries, such as agriculture and the production of fertilizers and as a future fuel for the shipping industry, as well as a critical component in the manufacturing of various chemicals and materials. Within the realm of scientific exploration, the synthesis and characterization of ammonia synthesis catalysts play a pivotal role. We are seeking to collect manuscripts by leading researchers in the field that investigate how various formulations of ammonia synthesis catalysts have different catalytic activities. Also, manuscripts that focus on the mechanism for ammonia synthesis and the identification of intermediates are relevant to this Special Issue, especially with the use of in situ and operando techniques. Both experimental and computational studies are welcome. These catalyst studies may optimize the efficiency, sustainability and performance of ammonia synthesis.

Dr. Constantinos D. Zeinalipour-Yazdi
Guest Editor

Manuscript Submission Information

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Keywords

  • ammonia synthesis
  • mechanism
  • DFT
  • screening
  • catalysis

Published Papers (1 paper)

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Research

11 pages, 2670 KiB  
Article
A Comparison of the Mechanisms and Activation Barriers for Ammonia Synthesis on Metal Nitrides (Ta3N5, Mn6N5, Fe3Mo3N, Co3Mo3N)
by Constantinos D. Zeinalipour-Yazdi
Crystals 2024, 14(5), 392; https://doi.org/10.3390/cryst14050392 - 23 Apr 2024
Viewed by 755
Abstract
In this study we perform a comparison of the reaction mechanism and the activation barrier for the rate-determining step in various metal nitrides (Ta3N5, Mn6N5, Fe3Mo3N, Co3Mo3N) [...] Read more.
In this study we perform a comparison of the reaction mechanism and the activation barrier for the rate-determining step in various metal nitrides (Ta3N5, Mn6N5, Fe3Mo3N, Co3Mo3N) for the ammonia synthesis reaction. The reactions are explained with simplified schematics and the energy profiles for the various reaction mechanisms are given in order to screen the catalytic activity of the catalysts for the ammonia synthesis reaction. We find that the catalytic activity ranks in the following order: Co3Mo3N > Fe3Mo3N > Ta3N5 > Mn6N5. We also find that the reaction mechanism proceeds either by a Langmuir–Hinshelwood and an Eley–Rideal/Mars–van Krevelen mechanism. This is an overview of about 10 years of computational research conducted to provide an overview of the progress established in this field of study. Full article
(This article belongs to the Special Issue Synthesis and Characterization of Ammonia Synthesis Catalysts)
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