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 and as energy carrier. The most widely used industrial process NH3 production, the Haber–Bosch process, has several bottlenecks such as high operational costs and high energy consumption and is a severe detriment for environment due to its large carbon footprint. In recent decades, electrocatalysis of N2 to produce NH3 has emerged as a sustainable alternative and provides an efficient means for the production of NH3 from N2 under ambient conditions. Till date, various kinds of electrocatalyst have been developed for N2 reduction which covers a wide range of materials that includes noble metals, transition metals, single-atom catalyst and various carbon-based metal-free composites. Also, to increase the catalytic potential, different operational strategies have been developed that generate electrocatalysts with low overpotential. Molecular dynamics simulation-based studies have enabled the development of new generation electrocatalysts and have been investigated for their thermodynamics and mechanism in nitrogen reduction reaction (NRR). The combination of the theoretical and experimental provides a promising perspective to develop efficient electrocatalyst with increased surface active site, selectivity and durability in NRR.