The simulation results from our work comparing with other simulation method and experiment^a.

	M1	M2	M3
D Fe(III) (cm2 s−1 × 10−5)	0.52	0.53b, 0.50c	0.56d
D Fe(II) (cm2 s−1 × 10−5)	0.61	0.56b, 0.69c	0.7e
n Fe(III)–H2O	6.21	6b, 6.46c	6f
n Fe(II)–H2O	5.96	6b, 6.23b	6f
Location of first peak of the gFe(III)–H2O(r) (nm)	0.202	0.196b, 0.195c	0.198f
Location of first peak of the gFe(II)–H2O(r) (nm)	0.208	0.209b, 0.212c	0.210f

^aM1 is from our work, M2 is the result by other simulate method, M3 is from experiments.

^bFrom ref. 18 using MD simulation.

^cFrom ref. 17 using MD simulation.

^dFrom ref. 19 using diaphragm cell method.

^eFrom ref. 20 using diaphragm cell method.

^fFrom ref. 21 using X-ray.