Our paper "How the Bioinspired Fe2Mo6S8 Chevrel Breaks Electrocatalytic Nitrogen Reduction Scaling Relations" was accepted at JACS
In this work, we demonstrate our capabilities for determining reaction mechanisms and predicting macroscopic properties like faradaic efficiency using Grand-Canonical DFT (GC-DFT). Specifically, we examined the electrocatalytic nitrogen reduction reaction (NRR), which has been proposed as an alternative to the energy-intensive Haber Bosch process. GC-DFT identifies a dynmically re-arranging active site geometry that breaks intermediate scaling relations and allows for selective enhancement of NRR. Impressivley, our microkinetic model with GC-DFT inputs reproduces an experimentally measured current density and faradiac efficiency for this catalyst. Congratulations to Nick!
