[1E01-03] Environmental Material / Energy Material (SU / EN)

2:45 PM - 3:00 PM JST(5:45 AM - 6:00 AM UTC)

[1E03] Modulating the electrocatalytic activity of iron phthalocyanines for nitric oxide reduction to ammonia through aza-substitution

*Rida Syeda Anmol¹, Shota Sato, Akira Sumiyoshi, Ranferi Cancino Betancourt, Naoki Shinyoshi, Jun Nakamura (1. The University of Electro-Communications (Japan))

The electrochemical nitric oxide reduction reaction (NORR) offers a sustainable approach for simultaneous NO removal and ammonia (NH₃) production. In this study, density functional theory calculations combined with the computational hydrogen electrode model were performed to investigate the effect of aza-substitution on NORR over iron phthalocyanine (FePc), FeAzPc-4N, and FeAzPc-8N catalysts. Four NORR pathways were evaluated, and the N-alternating pathway was identified as the most favorable. The initial hydrogenation of NO to HNO was identified as the potential-determining step. The calculated overpotentials decreased from 0.45 V for FePc to 0.42 V for FeAzPc-4N and 0.40 V for FeAzPc-8N, demonstrating enhanced NORR activity with aza-substitution. The higher HER overpotential (1.17 V) than the NORR overpotential (0.40 V) indicates that NORR is thermodynamically favored over HER on FeAzPc-8N, resulting in enhanced selectivity toward NH₃ formation.

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