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Issue 6, 2021
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Kinetic and mechanistic analysis of NH3 decomposition on Ru(0001), Ru(111) and Ir(111) surfaces

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Abstract

We investigated the catalytic NH3 decomposition on Ru and Ir metal surfaces using density functional theory. The reaction mechanisms were unraveled on both metals, considering that, on the nano-scale, Ru particles may also present an fcc structure, hence, leading to three energy profiles. We implemented thermodynamic and kinetic parameters obtained from DFT into microkinetic simulations. Batch reactor simulations suggest that hydrogen generation starts at 400 K, 425 K and 600 K on Ru(111), Ru(0001) and Ir(111) surfaces, respectively, in excellent agreement with experiments. During the reaction, the main surface species on Ru are NH, N and H, whereas on Ir(111), it is mainly NH. The rate-determining step for all surfaces is the formation of molecular nitrogen. We also performed temperature-programmed reaction simulations and inspected the desorption spectra of N2 and H2 as a function of temperature, which highlighted the importance of N coverage on the desorption rate.

Graphical abstract: Kinetic and mechanistic analysis of NH3 decomposition on Ru(0001), Ru(111) and Ir(111) surfaces

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Supplementary files

Article information


Submitted
05 Jan 2021
Accepted
08 Feb 2021
First published
09 Feb 2021

This article is Open Access

Nanoscale Adv., 2021,3, 1624-1632
Article type
Paper

Kinetic and mechanistic analysis of NH3 decomposition on Ru(0001), Ru(111) and Ir(111) surfaces

X. Lu, J. Zhang, W. Chen and A. Roldan, Nanoscale Adv., 2021, 3, 1624
DOI: 10.1039/D1NA00015B

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