The Hydrogen (Ammonia) Energy Center of the Low Carbon Institute Publishes Research Findings in a Prestigious Journal, Providing Theoretical Support for Efficient Electrochemical Ammonia Synthesis

Recently, the Hydrogen Energy (Ammonia Energy) Technology Research Center of the Low Carbon Institute published an important research paper in the renowned journal Journal of Materials Chemistry A, titled "The effect of Nafion on electrochemical nitrate reduction over CoRu alloy catalyst." This study, for the first time, reveals the synergistic mechanism by which perfluorosulfonic acid-based polymers enhance the performance of cobalt-ruthenium (CoRu) alloy catalysts, proposes a solvation interface model for electrochemical ammonia synthesis, and provides key theoretical guidance for the design of high-efficiency electrodes for electrochemical ammonia synthesis.

The electrocatalytic nitrate reduction reaction can convert nitrate pollutants in water into ammonia, simultaneously achieving pollution control and resource recovery, making it a highly promising green pathway for ammonia synthesis. Perfluorosulfonic acid-based polymers, as the core adhesive in the catalytic layer of membrane electrodes, have had unclear micro-level effects on the catalytic mechanism until now.

This study, using a combination of explicit solvent models and ab initio molecular dynamics simulations, achieved two key findings: first, perfluorosulfonic acid-based polymers can effectively reduce the dissociation energy barrier of water molecules, promoting proton supply; second, they can enhance the adsorption and activation of nitrate ions on the catalyst surface through orbital interactions with nitrate ions. The research elucidates the influence mechanism of these polymers on electron-proton transport and reaction pathways, revealing the synergistic effects at the ionomer-catalyst layer interface, and provides theoretical support for the construction of membrane electrode interfaces.

This achievement is expected to promote the integrated innovation of green ammonia synthesis and wastewater treatment technologies, contributing to the establishment of a sustainable nitrogen cycle and clean energy system. The first author of the paper is Gan Wen, an engineer at the Hydrogen Energy (Ammonia Energy) Technology Research Center of the Low Carbon Institute, who has long been engaged in research on electrochemical ammonia synthesis and nitrogen cycle catalytic materials, established high-throughput computational screening strategies, has applied for a total of 10 invention patents (3 authorized), and has published 8 academic papers as first author.