Highly efficient N2 fixation catalysts: transition-metal carbides M2C (MXenes)

Two hypothetical M₂C MXenes (Mn₂C and Fe₂C) are predict to exhibit the lowest limiting potential in NRR among all the 3d, 4d and 5d-TM MXenes considered due to the spin-split d orbital rule in electron donation and back donation in TM-N₂ interaction.