Figure 7 . (a) The selectivity of eNRR and HER for ten kinds of
selected candidates. (b)-(f) AIMD simulations for
Mn2@site1,
Co2@site2,
Os2@site3,
V2@site4, and
Cr2@site4 lasting for 9000 fs, the
insert figures are the after-simulated structures of
Mn2@site1,
Co2@site2,
Os2@site3,
V2@site4, and
Cr2@site4, respectively.