Figure 2 . (a)-(b) Values of charge transfer between TM1 and TM2
on TM2@site1,
TM2@site2,
TM3@site3, and
TM4@site4 systems as well as the average
charge transfer between them, respectively. (c) Schematic diagram of the
N2 sensitive capture, activation, and hydrogenation
under the ’capture-charge distribution-recapture-charge redistribution’
mechanism. (d) Gibbs free energy changes of the first hydrogenation for
side on configuration in distal and proximal N2 side,
the sky blue, cornflower-blue, and blue ball represent TM1, TM2, and, N
atom, respectively.