Scaling Relations for Ammonia Oxidation

18 July 2024, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

The ammonia oxidation reaction is a reaction of great interest for its potential to upcycle ammonia waste, creating fertilizer salts beneficial for the agricultural industry. Currently, AOR catalysts typically suffer either from high onset potentials or catalyst poisoning, and better catalyst materials must be found in order for AOR to be viable for large-scale fertilizer production. Experimentally, it is difficult to study the interactions of adsorbates on catalyst surfaces on an atomic level, whereas computational studies provide us with a means to study catalysts on this scale. In this study, we use density functional theory calculations to develop linear scaling relations for ammonia oxidation using a set of ten reference metals. The scaling relations were used in a microkinetic model to predict the most active transition metal electrocatalysts for the AOR.

Keywords

ammonia oxidation
transition metal catalysis
linear scaling relations
Sabatier analysis
microkinetic modelling

Supplementary materials

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Description
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Title
Supporting Information for “Scaling Relations for Ammonia Oxidation”
Description
Thermodynamic corrections for all adsorbates, construction of scaling relations, and derivation of a microkinetic model are included in this document.
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