Articles & Issues
- Language
- English
- Conflict of Interest
- In relation to this article, we declare that there is no conflict of interest.
- Publication history
-
Received October 3, 2024
Accepted January 15, 2025
Available online November 25, 2025
- Acknowledgements
- NH3 synthesis · NH3 decomposition · Alloy catalyst · DFT · Catalytic descriptor
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This is an Open-Access article distributed under the terms of the Creative Commons Attribution Non-Commercial License (http://creativecommons.org/licenses/bync/3.0) which permits
unrestricted non-commercial use, distribution, and reproduction in any medium, provided the original work is properly cited.
All issues
Simple Electronic Descriptor for Predicting the Catalytic Activity of Ammonia Synthesis and Decomposition
https://doi.org/10.1007/s11814-025-00397-1
Abstract
Ammonia (
NH3) has emerged as one of the most effective hydrogen carriers for the hydrogen economy owing to its high
hydrogen content, its carbon-free nature, and well-established infrastructure. However, the synthesis and decomposition of
NH3
are energy-intensive and require high-temperature and high-pressure conditions. To overcome these challenges, the
development of efficient catalysts that can operate under milder conditions is crucial. Hence, the design of cost-effective and
highly efficient catalysts is required. While nitrogen adsorption energy (
Ead(N)) has been reported as a useful descriptor for
designing and screening catalytic materials for NH3
synthesis and decomposition, its fundamentals are not well understood,
and a more simplified descriptor is still needed for the massive screening of catalyst candidates. Hence, we performed density
functional theory (DFT) calculations on 11 metal surfaces to identify alternative descriptors. Our findings show that d-band
filling (
fd) accurately predicts the experimental catalytic activity of transition-metal-based catalysts for both NH3
synthesis
and decomposition.
