Table 2 Concentration-dependent adsorption constants of \({\text {[Mo]}_{\text{aq}}}\) onto Fh: insights from reactive MD and comparisons with SCM models

Fh-\({\text {[Mo]}_{\text{aq}}}\) (Mo-1)

–

–

–

1

0.864

0.001

Fh-\({\text {[Mo]}_{\text{aq}}}\) (Mo-2)

–

–

–

2

2.543

0.006

Fh-\({\text {[Mo]}_{\text{aq}}}\) (Mo-3)

–

–

–

3

3.785

0.0001

Fh-\({\text {[Mo]}_{\text{aq}}}\) (Mo-6)

–

–

–

6

1.500

0.001

Fh-\({\text {[Mo]}_{\text{aq}}}\) (Mo-8)

–

–

–

8

2.664

0.0009

Weighted average

3.169

0.0002

^a \({{\text{FeOHMoO}}_4}^{-2}\)

− 2

1

0

1

3.14^b

0.039

^c \({{\text{FeOHMoO}}_4}^{-2}\)

− 2

1

0

1

2.4