Modelling Photocatalytic N₂ Reduction to Ammonia: Where We Stand and Where We Are Going

The Cover Feature shows how multiscale modelling of photocatalytic ammonia synthesis contributes to an important understanding of photocatalytic nitrogen reduction. The illustration reflects the importance of modelling the nitrogen reduction reaction at different scales, with an emphasis on atomistic modelling (first-principles calculations), progressing to kinetic modelling and ultimately to reactor modelling. The illustration also highlights the importance of photocatalytic modelling, with an imitation of sunlight as the driving force for photocatalytic ammonia synthesis and a supercomputer matrix background, symbolizing computational modelling. More information can be found in the Review by T. Žibert, B. Likozar and Matej Huš.