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Transition‐Metal‐Doped Hexagonal Boron Nitride for Efficient and Selective Nitrate‐to‐Ammonia Electrocatalysis: Theoretical Perspective and Design Principles

Researchers used first‑principles calculations to evaluate transition‑metal‑doped hexagonal boron nitride (TM@h‑BN) monolayers for electrochemical nitrate reduction to ammonia. Fe@h‑BN and Ir@h‑BN emerged as the most promising single‑atom catalysts, showing low limiting potentials of –0.45 V and –0.31 V respectively. Their balanced nitrate adsorption and weak hydrogen binding suppress the hydrogen evolution reaction, delivering high selectivity toward ammonia over competing by‑products. A SISSO‑based machine‑learning model identified key descriptors that link catalyst properties to performance, offering a transferable design framework.