Electrocatalytic Nitrogen (N2) Reduction

Ammonia (NH3) is an industrially important chemical for its use in manufacturing fertilizers, carbon-free fuel and synthesis of essential biological building blocks, as well as an energy carrier. The most widely used industrial process for NH3 production, the Haber–Bosch process, faces several obstacles such as high operational costs and energy consumption, which significantly impact the environment due to its large carbon footprint. In recent decades, the electrocatalysis of N2 to produce NH3 has emerged as a sustainable alternative, providing an efficient means for the production of NH3 from N2 under ambient conditions. Various kinds of electrocatalysts have been developed for N2 reduction, including noble metals, transition metals, single-atom catalysts, and carbon-based metal-free composites. In efforts to enhance catalytic potential, diverse operational strategies have been formulated to generate electrocatalysts with low overpotential. Molecular dynamics simulations have facilitated the development of new-generation electrocatalysts, which have been investigated for their thermodynamics and mechanisms in the nitrogen reduction reaction (NRR). This combination of theoretical and experimental approaches offers a promising perspective for the development of efficient electrocatalysts with increased surface activity, selectivity, and durability in NRR.