Table 3.

Reaction energies (ER) with respect to isolated systems, distances (d) and OH charge (q(OH)) on the (001), (011) and (111) Fe3S4 surfaces. Figure 3 shows the schematic of reactants, TSs and products.

siteER (eV)dOFe (Å)dO–H (Å)dO⋯H (Å)dS–H (Å)q(OH) (e)
FeB-(001)0.811.8770.9761.7781.393−0.7
FeA-(011)0.331.9840.9752.1401.354−0.8
FeB-(011)0.391.8570.9741.6171.406−0.7
FeB-(111)0.681.8030.9733.0481.355−0.7