Electrochemical Ammonia Synthesis at p-Block Active Sites Using Various Nitrogen Sources: Theoretical Insights

Electrochemical nitrogen conversion for ammonia (NH₃) synthesis, driven by renewable electricity, offers a sustainable alternative to the traditional Haber-Bosch process. However, this conversion process remains limited by a low Faradaic efficiency (FE) and NH₃ yield. Although transition metals have been widely studied as catalysts for NH₃ synthesis through effective electron donation/back-donation mechanisms, there are challenges in electrochemical environments, including competitive hydrogen evolution reaction (HER) and catalyst stability issues. In contrast, p-block elements show unique advantages in light of higher selectivity for nitrogen activation and chemical stability. The present article explores the potential of p-block element-based catalysts as active sites for NH₃ synthesis, discussing their activation mechanisms, performance modulation strategies, and future research directions from a theoretical perspective.