Ru-Doped Single-Atom Alloys for Ammonia Decomposition via First-Principles Simulations

Huang Qin; Sarah Lacroix; Manish Kothakonda; Ming Yang; Qing Zhao

doi:10.1039/d6ta03536a

January 1, 2026Journal of Materials Chemistry AOpen Access

Ru-Doped Single-Atom Alloys for Ammonia Decomposition via First-Principles Simulations

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Key Points

This research aims to design efficient catalysts for ammonia decomposition to enhance hydrogen production.
Conducted first-principles simulations to evaluate catalyst performance and surface reactivity.
Investigated the effects of Ru-doping on single-atom alloys for catalysis.
Analyzed the trade-offs in surface properties affecting catalytic efficiency.
Achieved significant enhancement in catalytic performance with Ru-doping compared to non-doped alloys.
Identified optimal surface reactivity characteristics that contribute to efficient ammonia decomposition.

Abstract

Ammonia decomposition is an attractive route for on-demand hydrogen production from carbon-free chemicals. However, the rational design of efficient catalysts remains challenging due to intrinsic trade-offs in surface reactivity: catalysts...

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Cite This Study

Qin et al. (2026) studied this question.

synapsesocial.com/papers/6a323b8cd50b63ecad206085 https://doi.org/10.1039/d6ta03536a

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Ru-Doped Single-Atom Alloys for Ammonia Decomposition via First-Principles Simulations

Key Points

Abstract

Discussion

Cite This Study

Ru-Doped Single-Atom Alloys for Ammonia Decomposition via First-Principles Simulations

Key Points

Abstract

Discussion

Cite This Study

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