Table 2.

Adsorption energy with (and without) the dispersion correction (Eads), distances (d), angle (<) and changes in Fe site spin density (Δms) upon H2O molecule adsorption on the most stable site on Fe3S4{001},{011} and {111} surfaces. The gas phase H2O molecule has dO–H=0.971 Å and <H–O–H =104.7°. Note that FeA is oriented antiparallel (negative sign) with the magnetic field.

siteEads (eV)dOFe (Å)dO–H (Å)<H–O–H (°)Δms(Fe) (μB)
FeB-(001)−0.35 (−0.19)2.3350.977105.3−0.2
FeA-(011)−1.04 (−0.85)2.1240.976106.60.0
FeB-(011)−1.11 (−1.02)2.0480.972109.20.0
FeB-(111)−0.56 (−0.43)2.1500.977106.1−0.4