A Molecular-Level Mechanism of the Biological N2 Fixation

25 October 2019, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


We present a detailed molecular-level mechanism for the biological fixation of atmospheric nitrogen into ammonia. The mechanism is based on a series of electronic structure calculations and provides insight into the key question of what it is that the enzyme does to enable selective N2 reduction that cannot be mimicked by simple electrochemical processes.


Nitrogenase Catalytic Cycle
Nitrogenase reduction
nitrogenase MoFe protein
electrocatalysis research
Density functional theory
Nitrogen Reduction Reaction

Supplementary materials

Supporting Information


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