Table 1.

Details on molecular dynamics calculations [33].

Simulation cell parameters	Convergence criteria	Dynamics parameters	Calculation code
Lattice: 3D triclinic	Algorithm Smart	Ensemble NVT	Force field
Cell size: a = 32.27 Å b = 32.27 Å c = 30.13 Å	Quality convergence: tolerance ultra-fine	Time step: 1 fs Simulation time: 400 ps Steps number: 5000	Compass
Iron atoms number: 1176	Energy convergence: 5 × 10−5 kcal/mol	Cutoff distance: 15.5 Å Thermostat Indersen Spline width: 1 Å Buffer width 0.5 Å	Pre-optimization of iron surface by GGA in the Dmol̂3 module with DNP+