Modeling of plasma-activated ammonia synthesis

Vodlan, Katja (author), Likozar, Blaž (author), Huš, Matej (author)

In addition to its main use in agriculture as the main feedstock for fertilizer production, ammonia is investigated as a prospective energy vector in several sectors. This, however, presupposes an environmentally friendly synthesis alternative to the Haber-Bosch process. Plasma-catalytic systems seem to be the perfect candidate, as they are well suited to utilize intermittent renewable energy sources and for small-scale on-site production. Despite extensive research, plasma-catalytic systems still face challenges, particularly the low energy yield, which falls short of the Haber-Bosch process. Most research used to be based on trial-and-error testing of different catalysts and reaction conditions, but recent efforts have focused on uncovering the underlying mechanisms through various computational methods. In this review, the development of 0D plasma kinetic models is highlighted, and other modeling approaches across different scales, crucial for further advances in system efficiency and catalyst design, are analyzed.

• Language: English
• Keywords: plasma catalysis, ammonia synthesis, 0D chemical kinetic modeling, density functional theory, DFT, machine learning, ML, reaction mechanism
• Work type: Article
• Typology: 1.02 - Review Article
• Organization: FKKT - Faculty of Chemistry and Chemical Technology
• Publication status: Published
• Publication version: Version of Record
• Year: 2025
• Number of pages: 22 str.
• Numbering: Vol. 509, art. 161459
• PID: 20.500.12556/RUL-168261
• UDC: 66
• ISSN on article: 1873-3212
• DOI: 10.1016/j.cej.2025.161459
• COBISS.SI-ID: 231308035
• Publication date in RUL: 07.04.2025

Record is a part of a journal

• Title: Chemical engineering journal
• Publisher: Elsevier
• ISSN: 1873-3212
• COBISS.SI-ID: 23123973

Licences

• License: CC BY-NC 4.0, Creative Commons Attribution-NonCommercial 4.0 International
• Link: http://creativecommons.org/licenses/by-nc/4.0/
• Description: A creative commons license that bans commercial use, but the users don’t have to license their derivative works on the same terms.

Secondary language

• Language: Slovenian
• Keywords: kemijska tehnologija, kataliza, amonijak, strojno učenje