Table 2 Adsorption configuration details

From: Ordered hydroxyls on Ca3Ru2O7(001)

Configuration

E ads

O–Ru–O

OHads-O1

OHads-O2

Slab size

H2O molecules

Coverage

 

(eV)

(°)

(Å)

(Å)

(surface unit cells)

 

(ML)

B1O1

1.64

177.6

2.56

3.0

3 × 3

1

0.06

B2O1

1.44

176.2

2.52

3.18

3 × 3

1

0.06

B3O1

0.78

161.9

2.50

2.81

3 × 3

1

0.06

(2 × 1)

1.62

–

–

–

2 × 1

2

0.5

c(2 × 6)

–

–

–

–

–

–

0.58

(1 × 3)

1.59

–

–

–

1 × 3

4

0.67

(1 × 1)

1.48

–

–

–

1 × 1

2

1.0

Molecular

0.78

–

–

–

1 × 1

1

0.5

  1. The adsorption energies for the dissociated monomer configurations decrease with increasing distortion of the hydroxylated octahedron, reflected in the decreasing O–Ru–O bond angle along the octahedron's c axis (rows 1–3). The O–O distance between the OHads and the Osurf is similar for all configurations. The adsorption energy of the OH overlayers monotonically decreases with increasing coverage (rows 4 to 7)
Back to article page