Coverage of H (ML)

Eads (eV)

OC-Fe distance (Å)

C-O bond distance (Å)

Tilt Angle of CO (˚)

ΔE (eV)

0^*

2.03

1.97

1.32

50.01

-

0

2.00

1.91

1.33

46.60

-

1/3-asymmetric

2.26

1.97

1.31

46.88

−0.26

1/3-symmetric

2.70

1.95

1.31

47.25

−0.70

2/3

2.76

1.98

1.30

45.41

−0.76