Table 3 Fully hydrated Fe SAC defects.

From: Enhanced interfacial water dissociation on a hydrated iron porphyrin single-atom catalyst in graphene

Initial setup

Time [ps]

〈sFe〉

〈qFe〉[e]

Fe-pyridine

 

\({\,\!}^\ast\)OH2

17.3

0.0

0.16

\({\,\!}^\ast\)OH−

11.4

0.05

0.17

E-field \({\,\!}^\ast\)OH2

16.9

0.0

0.17

Fe-porphyrin

 

\({\,\!}^\ast\)OH2

20.8

0.4

0.44

\({\,\!}^\ast\)OH−

18.1

0.8

0.46

E-field \({\,\!}^\ast\)OH2

20.5 + 16.9

0.5 & 0.9

0.45

  1. Data is given for DFT-MD simulations (UKS M = 1) of fully hydrated Fe SAC defects with two adsorbed water molecules (\({\,\!}^\ast\)OH2), with one water and one hydroxide ion adsorbed (\({\,\!}^\ast\)OH−) and with an applied electric field: total running time, average Fe spin polarization sFe and average Fe charges qFe. When two values are indicated, the distribution has two peaks during the simulation time, as can be seen in Supplementary Fig. 4.
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