N2 reduction on diporphyrins

Strategies unlocks the limitations from linear scaling relations between key intermediates on metal surfaces for higher nitrogen reduction reaction selectivity and activity

Authors:  Hao Wan, Alexander Bagger and Jan Rossmeisl

In this work, we use density functional theory simulations to investigate the electrocatalytic NRR selectivity and activity on dual-atom catalysts, especially diporphyrins. Our results demonstrate the possibility of dual-atom catalysts like diporphyrins to bind and reduce N2 without producing H2 at ambient conditions.This is due to a chelating adsorption of N2, where N2 sits between two metal atoms, which is beneficial for the adsorption of *N2 and further activates N-N bond breaking, leading to the enhanced NRR activity.

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