Overall
- Language
- English
- Conflict of Interest
- In relation to this article, we declare that there is no conflict of interest.
- Publication history
-
Received February 1, 2026
Revised February 14, 2026
Accepted February 17, 2026
Available online June 26, 2026
-
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.
Most Cited
Unraveling Strain Effects on Ammonia Synthesis over Ruthenium Catalysts via Density Functional Theory and Microkinetic Analysis
https://doi.org/10.1007/s11814-026-00683-6
Abstract
Strain engineering has emerged as a promising strategy for tuning heterogeneous catalyst performance, yet its specific
influence on ammonia synthesis over ruthenium remains unclear due to concurrent support-induced effects. Here, density
functional theory calculations combined with mean-field microkinetic modeling are used to examine the impact of±5%
biaxial strain on terrace Ru(0001) and stepped Ru(1010) surfaces. Tensile strain strengthens adsorption while compressive
strain weakens it, with these trends governed by systematic shifts in d-band width. Because the stepped surface relaxes
more readily, strain produces smaller energetic changes on Ru(1010) than on Ru(0001). Activation barriers follow Brønsted–Evans–Polanyi
relationships: tensile strain lowers the barriers for N₂ and H₂ dissociation but raises those for NHx
hydrogenation. Microkinetic analysis shows that N₂ dissociation remains rate limiting on Ru(0001), whereas the RDS on
Ru(1010) varies between NH₂ hydrogenation and N₂ dissociation depending on reaction conditions, leading to opposite
TOF responses to strain across the two facets. When combined to represent a realistic 2–4 nm Ru nanoparticle, overall
activity follows the order pristine>tensile>compressive, indicating that unstrained surfaces yield the highest ammonia
production. These results clarify how strain modifies reaction energetics and kinetics on Ru catalysts and provide a quantitative
basis for evaluating strain engineering in ammonia synthesis.
