Electrochemical Nitrogen and Proton Reduction using 2D Transition Metal Dichalcogenides

We use 2D transition metal dichalcogenide (TMDC) catalysts to facilitate the nitrogen (N₂) reduction to ammonia and proton reduction to hydrogen via dark electrocatalysis. These two reduction pathways are very important to understand and control for NH₃ and H₂ electrochemical production, where both products can be used as energy carriers, for energy storage, and as direct fuels. TMDCs are good catalyst candidates for these electrochemical reduction reactions because they can be reduced to 2D, where their quantum confined properties are easily manipulated for various applications. Transition metal-based catalysts offer a unique opportunity to exploit the d electrons and orbitals as well as chalcogenide plane for N₂activation and/or H⁺ adsorption, where we specifically compare theoretically and experimentally MoS₂, TiS₂, and VS₂. In addition, the 2D TMDC catalysts are highly tunable 2D catalysts, where the band energetics, surface functionalization, defects, and phase can be tuned to control the reduction mechanisms. Also through various attempts and iterations to generate NH₃, we have many lessons learned about experimental and theoretical approaches for N₂ reduction that will be communicated.