Emerging 2D Materials for Green Ammonia Electrosynthesis: Integrating Experimental, Computation, and Machine Learning Strategies Toward Commercialization

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Abstract
Electrochemical nitrogen reduction reaction (NRR) offers a sustainable route for ammonia synthesis, facilitating reduction of fossil fuels and reducing carbon footprint. This review critically examines emerging 2D materials like doped graphene, MXene, and transition metal‐based engineered to enhance NRR efficiency, activity, and selectivity. Emphasis is placed to integrate insights from density functional theory, machine learning assisted screening, and advanced in situ characterization to elucidate structure activity relationship, and real‐time assessment of reaction intermediates to unveil the mechanistic pathway of NRR. Progress in electrochemical cell design and standardized evaluation protocols is summarized. The potential of commercialization of NRR is evaluated by techno‐economic challenges, integration of renewable energy, and infrastructure adaptability for decentralized green ammonia production. By evaluating these aspects, the review contributes to the progress of sustainable ammonia production, offering insights into potential pathways for a greener future.

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