Catalyst screening for electrochemical ammonia synthesis: a critical review

Abstract

Ammonia (NH₃) is a promising carbon-free energy carrier, and its synthesis is a key process in the chemical industry. While the Haber–Bosch process remains dominant, alternative approaches such as lithium-mediated nitrogen reduction (Li-mNRR), electrocatalysis, and photocatalysis are increasingly explored for sustainable NH₃ production. In this review, we systematically analyze 215 catalytic systems, evaluating production rates, faradaic efficiencies, and cost-performance. Key trends highlight the importance of transition-metal centers (e.g., Mo, Ni, Cu), high-surface-area conductive supports (MOF- or MXene-based), and structural optimization via porosity, defect engineering, and doping. Our analysis identifies major gaps in standardized data reporting, particularly the frequent omission of turnover frequency, stability, and surface area, which hinder meaningful comparisons and limit machine-learning-driven catalyst design. We propose standardized metrics (e.g., µmol cm⁻² s⁻¹) and comprehensive reporting of key parameters to enable cross-catalyst comparison and the development of high-quality datasets. These insights provide practical guidelines for the rational design of efficient, stable, and scalable catalysts, with Mo-based systems, MOFs, and transition-metal nitrides/carbides emerging as particularly promising candidates for electrochemical and photocatalytic NH₃ synthesis.