Searching for the Rules of Electrochemical Nitrogen Fixation
DFT calculations and experimentation across analogous chemistries (Na, Mg, Ca) confirm lithium’s uniqueness for electrochemical nitrogen fixation — combining a stable nitride that decomposes readily to ammonia with an ideal solid electrolyte interphase. Proposed descriptors based on formation energies and HSAB principles provide a framework for identifying viable beyond-Li systems.