Novel two-dimensional molybdenene as a promising electrocatalyst for the nitrogen reduction reaction: a first-principles prediction.

The exploration of two-dimensional (2D) metallenes is driven by their noteworthy attributes, encompassing high conductivity and substantial exposure of metal active sites, facilitating the development of nitrogen reduction reaction (NRR) electrocatalysts characterized by a low overpotential and superior selectivity. Here, employing first-principles swarm-intelligence structural search methods, we predict molybdenene as a novel and stable non-precious metallene, featuring a 2-atom-thick structure. Our findings demonstrate that the basal plane of molybdenene showcases remarkable catalytic activity with an overpotential of 0.