Nitrogen Species Activation

Adsorption energy, adsorption configuration, bond length change, and charge transfer of N₂, NO₃⁻, NO₂⁻, NO*, N₂H*, and NHx*

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Service Overview

To determine the adsorption and activation capacity of nitrogen species on the catalyst surface, and to analyze the degree of activation of N–N and N–O bonds

Case Reference

Xu Zhichuan, Nature Chemistry: Spin-regulated N–N bonding, magnetization promotes ammonia oxidation

The electrochemical ammonia oxidation reaction (AOR, NH₃ → N₂) can be used in ammonia fuel cells, ammonia decomposition for hydrogen production, and ammonia energy conversion processes. For Pt-based catalysts, AOR typically involves partial dehydrogenation of NH₃ to form NHx intermediates such as *NH₂, *NH, and *N. These intermediates then undergo NHx–NHy coupling to form N–N bonds, and finally, further dehydrogenation to generate N₂. In this Nature Chemistry article, the authors argue that the most challenging step in AOR is the dimerization and bonding process between the NHx intermediates, a process that can be influenced by the spin state of the catalyst surface.

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