Supporting information

Figure S1. Calculated cohesive energy as function of the unit cell volume for V2O5 (left)
and TiO2 anatase (right). The full lines correspond to the fit of the calculated points to the
Murnaghan equation of state (equation 6).

Figure S2. Cluster models used to represent a single layer of (001) V2O5 supported on
(001) TiO2 anatase (weak interaction with support, different orientations): V10 on Ti6
(A)/(B) = V10O31H12-Ti6O17H10, V10 on Ti9 (A) = V10O31H12-Ti9O27H18, V10 on Ti10
(B) = V10O31H12-Ti10O29H18, V10 on Ti15 (A) = V10O31H12-Ti15O41H22

1
 Figure S3. Optimization of the Ti-O distance using the V10 on Ti6 (B) cluster

Figure S4. Cluster models used to represent an epitaxial monolayer of V2O5 supported on
(001) TiO2 anatase (strong interaction with support, orientation C): V2_Ti4 =
V2Ti4O19H12, V4_Ti6 = V4Ti6O29H14, V6_Ti8 = V6Ti8O39H16, V8_Ti10 = V8Ti10O49H18,
V2_Ti6 = V2Ti6O26H18, V4_Ti9 = V4Ti9O39H22, V4_Ti15 = V4Ti15O53H26, V6_Ti20 =
V6Ti20O70H30

2
Figure S5. Band structure along selected symmetry lines of the Brillouin zone (Figure 1)
and total spin-up and spin-down DOS of bulk V2O5. Energies are given relative to the
Fermi level.

Figure S6. Band structure along selected symmetry lines of the Brillouin zone (Figure 1)
and total spin-up and spin-down DOS of bulk TiO2 anatase. Energies are given relative to
the Fermi level.

3
Figure S7. Band structure along selected symmetry lines of the Brillouin zone (Figure 1)
and total spin-up and spin-down DOS of 1-layer (001) V2O5 slab. Energies are given
relative to the Fermi level.

Figure S8. Band structure along selected symmetry lines of the Brillouin zone (Figure 1)
and total spin-up and spin-down DOS of 1-layer (001) V2O5 / (001) TiO2 anatase slab
(weak interaction with support, orientation A). Energies are given relative to the Fermi
level.

4
Figure S9. Band structure along selected symmetry lines of the Brillouin zone (Figure 1)
and total spin-up and spin-down DOS of 1-epitaxial layer V2O5 / (001) TiO2 anatase slab
(strong interaction with support, orientation C). Energies are given relative to the Fermi
level.

5
Table S1. Calculated atomic charges and electronic properties on the cluster models considered in this study for the representation of
a weak interaction between vanadia and titania. The values are always taken from the atoms located at the center of the cluster, as they
are the most representative ones.
V10.on.Ti6 V10.on.Ti9 V10.on.Ti10 V10.on.Ti15
model V10 Ti6 Ti9 Ti10 Ti15
(A) (A) (B) (A)
atomic charges from Mulliken analysis
vanadia overlayer
V 1.47 - - - - 1.59 1.59 1.59 1.59
O(1)' -0.29 - - - - -0.32 -0.31 -0.32 -0.31
O(2) -0.65 - - - - -0.66 -0.66 -0.66 -0.66
O(3) -0.89 - - - - -0.89 -0.90 -0.90 -0.89
top titania layer
Ti - 1.57 1.55 1.72 1.69 1.42 1.43 1.65 1.62
O(2)/O(2)' - -0.78 -0.78 -0.81 -0.80 -0.76/-0.66 -0.7 -0.71 -0.71
O(3) - - -0.89 -0.88 -0.92 - -0.91 -0.91 -0.95
bottom titania layer
Ti - - 1.66 1.70 1.72 - 1.63 1.67 1.68
O(2) - - -0.79 -0.81 -0.80 - -0.80 -0.82 -0.80
O(3) - - - -0.89 -0.91 - - -0.88 -0.89

6
Table S1. Calculated atomic charges and electronic properties on the cluster models considered in this study for the representation of
a weak interaction between vanadia and titania. The values are always taken from the atoms located at the center of the cluster, as they
are the most representative ones. [continued]
V10.on.Ti6 V10.on.Ti9 V10.on.Ti10 V10.on.Ti15
model V10 Ti6 Ti9 Ti10 Ti15
(A) (A) (B) (A)
atomic charges from modified Roby-Davidson analysis
vanadia overlayer
V 1.71 - - - - 1.73 1.75 1.76 1.76
O(1)' -0.29 - - - - -0.41 -0.27 -0.33 -0.31
O(2) -0.72 - - - - -0.69 -0.66 -0.66 -0.65
O(3) -1.12 - - - - -1.10 -1.08 -1.07 -1.06
top titania layer
Ti - 1.67 1.13 1.15 1.09 1.62 0.96 0.86 0.86
O(2)/O(2)' - -0.85 -0.76 -0.69 -0.72 -0.81/-0.76 -0.68 -0.60 -0.63
O(3) - - -0.46 -0.37 -0.58 - -0.44 -0.54 -0.50
bottom titania layer
Ti - - 1.22 1.16 1.09 - 1.16 1.06 1.08
O(2) - - -0.76 -0.73 -0.69 - -0.79 -0.74 -0.71
O(3) - - - -0.41 -0.56 - - -0.61 -0.54

7
Table S1. Calculated atomic charges and electronic properties on the cluster models considered in this study for the representation of
a weak interaction between vanadia and titania. The values are always taken from the atoms located at the center of the cluster, as they
are the most representative ones. [continued]
V10.on.Ti6 V10.on.Ti9 V10.on.Ti10 V10.on.Ti15
model V10 Ti6 Ti9 Ti10 Ti15
(A) (A) (B) (A)
atomic charges from Bader analysis
vanadia overlayer
V 2.00 - - - - 2.02 2.11 2.12 2.02
O(1)' -0.52 - - - - -0.59 -0.64 -0.65 -0.61
O(2) -0.88 - - - - -0.87 -0.86 -0.87 -0.88
O(3) -1.07 - - - - -1.04 -1.04 -1.04 -1.04
top titania layer
Ti - 2.14 2.12 2.08 2.09 2.14 2.10 2.13 2.10
O(2)/O(2)' - -1.05 -1.06 -1.05 -1.06 -1.04/-1.01 -1.02 -1.01 -1.00
O(3) - - -1.01 -1.01 -1.01 - -1.02 -1.01 -1.00
bottom titania layer
Ti - - 2.11 2.11 2.07 - 2.14 2.14 2.08
O(2) - - -1.06 -1.06 -1.05 - -1.08 -1.08 -1.06
O(3) - - - -1.00 -1.01 - - -1.03 -1.02

8
Table S1. Calculated atomic charges and electronic properties on the cluster models considered in this study for the representation of
a weak interaction between vanadia and titania. The values are always taken from the atoms located at the center of the cluster, as they
are the most representative ones. [continued]
V10.on.Ti6 V10.on.Ti9 V10.on.Ti10 V10.on.Ti15
model V10 Ti6 Ti9 Ti10 Ti15
(A) (A) (B) (A)
total bond order per atom from Wiberg analysis
vanadia overlayer
V 4.68 - - - - 4.59 4.55 4.55 4.59
O(1)' 2.12 - - - - 2.18 2.14 2.15 2.17
O(2) 1.84 - - - - 1.85 1.87 1.84 1.85
O(3) 1.62 - - - - 1.63 1.63 1.64 1.62
top titania layer
Ti - 3.23 3.47 3.47 3.42 3.44 3.70 3.63 3.63
O(2)/O(2)' - 1.59 1.66 1.65 1.66 1.66/1.62 1.68 1.66 1.66
O(3) - - 1.75 1.78 1.77 - 1.78 1.81 1.82
bottom titania layer
Ti - - 3.41 3.47 3.42 - 3.38 3.42 3.40
O(2) - - 1.66 1.65 1.66 - 1.64 1.63 1.65
O(3) - - - 1.78 1.77 - - 1.77 1.76
energy levels

HOMO(eV) -8.30 -6.98 -6.95 -7.08 -7.00 -5.83 -6.02 -6.17 -6.30
LUMO(eV) -4.40 -3.60 -3.34 -3.27 -3.21 -5.07 -4.86 -4.98 -5.31
Gap (eV) 3.90 3.38 3.61 3.81 3.78 0.76 1.17 1.19 0.99

9
Table S2. Calculated atomic charges and electronic properties on the cluster models considered in this study for the representation of
a strong interaction between vanadia and titania (orientation C). The values are always taken from the atoms located at the center of
the cluster, as they are the most representative ones.
model V2_Ti4 V4_Ti6 V6_Ti8 V8_Ti10 V2_Ti6 V4_Ti9 V4_Ti15 V6_Ti20
atomic charges from Mulliken analysis
vanadia overlayer
V 1.44 1.44 1.44 1.44 1.38 1.38 1.38 1.38
O(1) -0.35 -0.34 -0.34 -0.34 -0.36 -0.35 -0.34 -0.34
O(2) -0.58 -0.57 -0.56 -0.56 -0.56 -0.55 -0.56 -0.54
O(3) - -0.86 -0.85 -0.84 - -0.82 -0.83 -0.82
top titania layer
Ti 1.57 1.73 1.72 1.72 1.58 1.78 2.00 1.99
O(2)/O(2)' -0.77/-0.91 -0.77/-0.90 -0.77/-0.90 -0.78/-0.90 -0.94 -0.94 -0.96 -0.96
O(3) - - - - -0.91 -0.92 -0.94 -0.94
bottom titania layer
Ti - - - - 1.68 1.67 1.69 1.69
O(2) - - - - -0.80 -0.80 -0.80 -0.80
O(3) - - - - - - -0.89 -0.89

10
Table S2. Calculated atomic charges and electronic properties on the cluster models considered in this study for the representation of
a strong interaction between vanadia and titania (orientation C). The values are always taken from the atoms located at the center of
the cluster, as they are the most representative ones. [continued]
model V2_Ti4 V4_Ti6 V6_Ti8 V8_Ti10 V2_Ti6 V4_Ti9 V4_Ti15 V6_Ti20
atomic charges from modified Roby-Davidson analysis
vanadia overlayer
V 0.94 0.94 0.93 0.94 0.90 0.90 0.92 0.92
O(1) -0.22 -0.19 -0.17 -0.17 -0.23 -0.21 -0.20 -0.18
O(2) -0.48 -0.42 -0.38 -0.37 -0.44 -0.38 -0.38 -0.33
O(3) - -0.60 -0.59 -0.57 - -0.66 -0.66 -0.65
top titania layer
Ti 1.09 1.01 1.02 1.03 0.90 0.83 0.88 0.88
O(2)/O(2)' -0.75/-0.66 -0.65/-0.67 -0.64/-0.68 -0.63/-0.68 -0.66 -0.67 -0.60 -0.64
O(3) - - - - -0.47 -0.37 -0.46 -0.46
bottom titania layer
Ti - - - - 1.02 1.16 1.12 1.13
O(2) - - - - -0.72 -0.75 -0.67 -0.66
O(3) - - - - - - -0.50 -0.50

11
Table S2. Calculated atomic charges and electronic properties on the cluster models considered in this study for the representation of
a strong interaction between vanadia and titania (orientation C). The values are always taken from the atoms located at the center of
the cluster, as they are the most representative ones. [continued]
model V2_Ti4 V4_Ti6 V6_Ti8 V8_Ti10 V2_Ti6 V4_Ti9 V4_Ti15 V6_Ti20
atomic charges from Bader analysis
vanadia overlayer
V 2.06 2.01 1.98 2.00 2.00 1.96 2.03 1.97
O(1) -0.55 -0.52 -0.50 -0.52 -0.51 -0.49 -0.54 -0.50
O(2) -0.86 -0.86 -0.86 -0.86 -0.85 -0.86 -0.86 -0.85
O(3) - -1.00 -1.00 -1.01 - -1.03 -1.04 -1.04
top titania layer
Ti 2.17 2.12 2.11 2.13 2.12 2.09 2.12 2.10
O(2)/O(2)' -1.07/-1.05 -1.08/-1.05 -1.07/-1.05 -1.08/-1.05 -1.05 -1.04 -1.05 -1.04
O(3) - - - - -1.00 -1.01 -1.02 -1.02
bottom titania layer
Ti - - - - 2.13 2.09 2.11 2.08
O(2) - - - - -1.07 -1.06 -1.07 -1.07
O(3) - - - - - - -1.04 -1.03

12
Table S2. Calculated atomic charges and electronic properties on the cluster models considered in this study for the representation of
a strong interaction between vanadia and titania (orientation C). The values are always taken from the atoms located at the center of
the cluster, as they are the most representative ones. [continued]
model V2_Ti4 V4_Ti6 V6_Ti8 V8_Ti10 V2_Ti6 V4_Ti9 V4_Ti15 V6_Ti20
total bond order per atom from Wiberg analysis
vanadia overlayer
V 5.38 5.36 5.35 5.33 5.41 5.36 5.34 5.34
O(1) 2.31 2.31 2.32 2.31 2.34 2.32 2.32 2.33
O(2) 2.18 2.16 2.15 2.15 2.17 2.16 2.16 2.16
O(3) - 2.08 2.06 2.05 - 2.04 2.04 2.03
top titania layer
Ti 4.08 3.96 3.98 3.96 4.47 4.36 4.19 4.22
O(2)/O(2)' 1.91/1.92 1.88/1.93 1.88/1.95 1.87/1.95 1.99 2.01 2.00 2.02
O(3) - - - - 2.08 2.06 2.08 2.08
bottom titania layer
Ti - - - - 3.98 3.93 3.83 3.85
O(2) - - - - 1.90 1.91 1.89 1.89
O(3) - - - - - - 1.98 1.99
energy levels
HOMO(eV) -7.36 -7.44 -7.47 -7.47 -7.27 -7.36 -7.11 -7.15
LUMO(eV) -4.86 -4.97 -5.00 -5.01 -4.40 -4.51 -5.02 -5.05
Gap (eV) 2.49 2.48 2.47 2.46 2.87 2.85 2.09 2.11

13
Table S3. Effect of relaxation scheme on geometry, electronic properties and hydrogen
adsorption energies (I: relaxation of vanadia monolayer, II: relaxation of vanadia
monolayer and topmost titania layer)
V2O5-TiO2 (A) slab VTiO (C) slab
Relaxation scheme I II I II
Bond length (Å)
V=O(1) 1.60 1.60 1.60 1.60
V-O(2) 1.82 1.82 1.77 1.77
V-O(3)a 1.99/1.99 1.99/1.99 1.96/1.97b 1.97/1.98b
Bond angle (°)
V···V=O(1)c 89 89 132 131
V-O(2)-Vd 148 148 125 125
V-O(3)-Ve 149 149 155 154
Interlayer distance (Å) O(1)’-Ti O(3)-Ti
2.22 2.22 1.97 1.98
Band structure (eV)
Fermi level -6.8 -6.8 -7.8 -8.0
Band gap (indirect/direct) 0 / 0.2 0 / 0.2 0.9 / 1.4 1.1 / 1.4
Valence band width 6.2 6.2 5.4 5.2
Bader atomic charges
vanadia overlayer
V=O(1)/V=O(1)' 1.86/1.84 1.86/1.89 1.86 1.88
O(1)/O(1)' -0.48/-0.59 -0.48/-0.64 -0.49 -0.50
O(2)/O(2)' -0.84/-0.85 -0.83/-0.84 -0.77 -0.78
O(3)/O(3)' -0.96/-0.97 -0.96/-0.97 -0.96 -0.97
top titania layer
Ti 1.97 1.93 1.94 1.95
O(2) -0.89 -0.87 -0.99 -0.99
O(3) -0.91 -0.94 -0.96 -0.94
bottom titania layer
Ti 1.92 1.93 1.94 1.91
O(2) -0.97 -0.96 -0.98 -0.99
O(3) -0.98 -0.94 -0.97 -0.97
∆Eads (kJ/mol)
O(1) + H
O(1)*H -286 -285 -340 -341
O(2) + H
O(2)*H -276 -274 -260 -263
O(3) + H
O(3)*H -286 -285 -265 -276
a b
along [010] direction / perpendicular to [010] direction. this bond length is
between O(3) and the underlying titanium atom of the support. c this angle is
between the vanadyl group and its next neighboring vanadium atom positioned
along the [100] direction (see angle α of Figure 4). d angle β of Figure 4. e this
angle is between O(3) and its two next neighboring vanadium atoms positioned
along the [010] direction (see angle γ of Figure 4).

14
Table S4. Atomic coordinates of the selected catalyst models

V10 cluster (XYZ format)

O 0.000000000 0.000000000 0.090426604
O 1.681774000 0.000000000 -1.984125396
O -1.681774000 0.000000000 -1.984125396
O 4.077725000 -1.782001000 2.137866604
O -4.077725000 1.782001000 2.137866604
O 4.077725000 1.782001000 2.137866604
O -4.077725000 -1.782001000 2.137866604
O 1.681774000 -3.564002000 -1.984125396
O -1.681774000 3.564002000 -1.984125396
O 1.681774000 3.564002000 -1.984125396
O -1.681774000 -3.564002000 -1.984125396
O 2.083787000 -1.782001000 0.065500604
O -2.083787000 1.782001000 0.065500604
O 2.083787000 1.782001000 0.065500604
O -2.083787000 -1.782001000 0.065500604
O 3.675712000 0.000000000 0.088239604
O -3.675712000 0.000000000 0.088239604
O 0.000000000 -3.564002000 0.090426604
O 0.000000000 3.564002000 0.090426604
O 2.083787000 -5.346003000 0.065500604
O -2.083787000 5.346003000 0.065500604
O 2.083787000 5.346003000 0.065500604
O -2.083787000 -5.346003000 0.065500604
O 3.675712000 -3.564002000 0.088239604
O -3.675712000 3.564002000 0.088239604
O 3.675712000 3.564002000 0.088239604
O -3.675712000 -3.564002000 0.088239604
O 5.759499000 -1.782001000 0.063313604
O -5.759499000 1.782001000 0.063313604
O 5.759499000 1.782001000 0.063313604
O -5.759499000 -1.782001000 0.063313604
V 1.712875000 0.000000000 -0.398037396
V -1.712875000 0.000000000 -0.398037396
V 4.046624000 -1.782001000 0.551778604
V -4.046624000 1.782001000 0.551778604
V 4.046624000 1.782001000 0.551778604
V -4.046624000 -1.782001000 0.551778604
V 1.712875000 -3.564002000 -0.398037396
V -1.712875000 3.564002000 -0.398037396
V 1.712875000 3.564002000 -0.398037396
V -1.712875000 -3.564002000 -0.398037396
H 1.887890000 -6.287166000 -0.179317396
H -1.887890000 6.287166000 -0.179317396
H 1.887890000 6.287166000 -0.179317396
H -1.887890000 -6.287166000 -0.179317396
H 3.871609000 -4.505165000 0.333057604
H -3.871609000 4.505165000 0.333057604
H 3.871609000 4.505165000 0.333057604
H -3.871609000 -4.505165000 0.333057604
H 6.713485000 -1.782001000 0.335364604
H -6.713485000 1.782001000 0.335364604
H 6.713485000 1.782001000 0.335364604
H -6.713485000 -1.782001000 0.335364604

15
V10 on Ti10 (B) cluster (XYZ format)
O 3.785000000 3.785000000 -1.119758836
O 0.000000000 3.785000000 -1.119758836
O -3.785000000 3.785000000 -1.119758836
O 3.785000000 0.000000000 -1.119758836
O 0.000000000 0.000000000 -1.119758836
O -3.785000000 0.000000000 -1.119758836
O 3.785000000 -3.785000000 -1.119758836
O 0.000000000 -3.785000000 -1.119758836
O -3.785000000 -3.785000000 -1.119758836
H 3.785000000 4.731250000 -1.326212836
H 0.000000000 4.731250000 -1.326212836
H -3.785000000 4.731250000 -1.326212836
H 6.623750000 1.892500000 -1.739119836
Ti 3.785000000 1.892500000 -1.532666836
Ti 0.000000000 1.892500000 -1.532666836
Ti -3.785000000 1.892500000 -1.532666836
H -6.623750000 1.892500000 -1.739119836
H 6.623750000 -1.892500000 -1.739119836
Ti 3.785000000 -1.892500000 -1.532666836
Ti 0.000000000 -1.892500000 -1.532666836
Ti -3.785000000 -1.892500000 -1.532666836
H -6.623750000 -1.892500000 -1.739119836
H 3.785000000 -4.731250000 -1.326212836
H 0.000000000 -4.731250000 -1.326212836
H -3.785000000 -4.731250000 -1.326212836
O 5.677500000 1.892500000 -1.945573836
O 1.892500000 1.892500000 -1.945573836
O -1.892500000 1.892500000 -1.945573836
O -5.677500000 1.892500000 -1.945573836
O 5.677500000 -1.892500000 -1.945573836
O 1.892500000 -1.892500000 -1.945573836
O -1.892500000 -1.892500000 -1.945573836
O -5.677500000 -1.892500000 -1.945573836
O 3.785000000 1.892500000 -3.498258836
O 0.000000000 1.892500000 -3.498258836
O -3.785000000 1.892500000 -3.498258836
O 3.785000000 -1.892500000 -3.498258836
O 0.000000000 -1.892500000 -3.498258836
O -3.785000000 -1.892500000 -3.498258836
H 1.892500000 4.731250000 -4.117619836
H -1.892500000 4.731250000 -4.117619836
H 4.731250000 1.892500000 -3.704712836
Ti 1.892500000 1.892500000 -3.911166836
Ti -1.892500000 1.892500000 -3.911166836
H -4.731250000 1.892500000 -3.704712836
H 4.731250000 -1.892500000 -3.704712836
Ti 1.892500000 -1.892500000 -3.911166836
Ti -1.892500000 -1.892500000 -3.911166836
H -4.731250000 -1.892500000 -3.704712836
O 1.892500000 -3.785000000 -4.324073836
O -1.892500000 -3.785000000 -4.324073836
O -1.892500000 0.000000000 -4.324073836
O -1.892500000 3.785000000 -4.324073836
O 1.892500000 3.785000000 -4.324073836

16
O 1.892500000 0.000000000 -4.324073836
H -1.892500000 -4.731250000 -4.117619836
H 1.892500000 -4.731250000 -4.117619836
O 0.000000000 0.000000000 2.800241164
O 0.000000000 1.681774000 0.725689164
O 0.000000000 -1.681774000 0.725689164
O 1.782001000 4.077725000 4.847681164
O -1.782001000 -4.077725000 4.847681164
O -1.782001000 4.077725000 4.847681164
O 1.782001000 -4.077725000 4.847681164
O 3.564002000 1.681774000 0.725689164
O -3.564002000 -1.681774000 0.725689164
O -3.564002000 1.681774000 0.725689164
O 3.564002000 -1.681774000 0.725689164
O 1.782001000 2.083787000 2.775315164
O -1.782001000 -2.083787000 2.775315164
O -1.782001000 2.083787000 2.775315164
O 1.782001000 -2.083787000 2.775315164
O 0.000000000 3.675712000 2.798054164
O 0.000000000 -3.675712000 2.798054164
O 3.564002000 0.000000000 2.800241164
O -3.564002000 0.000000000 2.800241164
O 5.346003000 2.083787000 2.775315164
O -5.346003000 -2.083787000 2.775315164
O -5.346003000 2.083787000 2.775315164
O 5.346003000 -2.083787000 2.775315164
O 3.564002000 3.675712000 2.798054164
O -3.564002000 -3.675712000 2.798054164
O -3.564002000 3.675712000 2.798054164
O 3.564002000 -3.675712000 2.798054164
O 1.782001000 5.759499000 2.773128164
O -1.782001000 -5.759499000 2.773128164
O -1.782001000 5.759499000 2.773128164
O 1.782001000 -5.759499000 2.773128164
V 0.000000000 1.712875000 2.311777164
V 0.000000000 -1.712875000 2.311777164
V 1.782001000 4.046624000 3.261593164
V -1.782001000 -4.046624000 3.261593164
V -1.782001000 4.046624000 3.261593164
V 1.782001000 -4.046624000 3.261593164
V 3.564002000 1.712875000 2.311777164
V -3.564002000 -1.712875000 2.311777164
V -3.564002000 1.712875000 2.311777164
V 3.564002000 -1.712875000 2.311777164
H 6.287166000 1.887890000 2.530497164
H -6.287166000 -1.887890000 2.530497164
H -6.287166000 1.887890000 2.530497164
H 6.287166000 -1.887890000 2.530497164
H 4.505165000 3.871609000 3.042872164
H -4.505165000 -3.871609000 3.042872164
H -4.505165000 3.871609000 3.042872164
H 4.505165000 -3.871609000 3.042872164
H 1.782001000 6.713485000 3.045179164
H -1.782001000 -6.713485000 3.045179164
H -1.782001000 6.713485000 3.045179164
H 1.782001000 -6.713485000 3.045179164

17
V4_Ti15 cluster (XYZ format)
O -0.000293693 -0.000031211 0.178791865
Ti -1.892793693 -0.000031211 0.591701865
Ti 1.892206307 -0.000031211 0.591701865
O -1.892793693 1.892468789 1.004611865
O 1.892206307 1.892468789 1.004611865
O -1.892793693 -1.892531211 1.004611865
O 1.892206307 -1.892531211 1.004611865
O -3.785293693 -0.000031211 0.178791865
O 3.784706307 -0.000031211 0.178791865
O -0.000293693 3.784968789 0.178791865
O -0.000293693 -3.785031211 0.178791865
O -1.556675793 0.000170189 2.513192365
O 1.558280007 -0.000247611 2.513033765
Ti -1.892793693 3.784968789 0.591701865
Ti 1.892206307 3.784968789 0.591701865
Ti -1.892793693 -3.785031211 0.591701865
Ti 1.892206307 -3.785031211 0.591701865
V -1.619129793 1.869351689 2.953024065
V 1.620366107 1.868901889 2.953548865
V -1.617523493 -1.868868711 2.954138665
V 1.622182007 -1.868608511 2.952994765
O 0.000673507 1.921609189 3.685484265
O 0.002317907 -1.921981111 3.684637965
O -3.785293693 3.784968789 0.178791865
O 3.784706307 3.784968789 0.178791865
O -3.785293693 -3.785031211 0.178791865
O 3.784706307 -3.785031211 0.178791865
O -1.753124293 3.772624689 2.566232865
O 1.755149407 3.772137089 2.566504065
O -1.754208593 -3.771653811 2.566001965
O 1.755391307 -3.772205311 2.565580665
H -4.732998893 -0.000031211 0.385564365
H 4.732411507 -0.000031211 0.385564365
O -1.892793693 5.677468789 1.004611865
O 1.892206307 5.677468789 1.004611865
O -1.892793693 -5.677531211 1.004611865
O 1.892206307 -5.677531211 1.004611865
H -4.732998893 3.784968789 0.385564365
H 4.732411507 3.784968789 0.385564365
H -4.732998893 -3.785031211 0.385564365
H 4.732411507 -3.785031211 0.385564365
O -2.727749193 1.795831089 4.042213265
O 2.728640707 1.792246889 4.042816665
O -2.721734593 -1.793397311 4.047503665
O 2.731227607 -1.793351011 4.041774165
H -1.892793693 4.732673989 2.764064365
H 1.892206307 4.732673989 2.764064365
H -1.892793693 -4.732736411 2.764064365
H 1.892206307 -4.732736411 2.764064365
H -1.892793693 6.625173989 0.797839365
H 1.892206307 6.625173989 0.797839365
H -1.892793693 -6.625236411 0.797839365
H 1.892206307 -6.625236411 0.797839365
Ti -0.000293693 -0.000031211 -1.786798135

18
O -0.000293693 1.892468789 -2.199708135
O -0.000293693 -1.892531211 -2.199708135
O -1.892793693 -0.000031211 -1.373888135
O 1.892206307 -0.000031211 -1.373888135
Ti -0.000293693 3.784968789 -1.786798135
Ti -0.000293693 -3.785031211 -1.786798135
O -1.892793693 3.784968789 -1.373888135
O 1.892206307 3.784968789 -1.373888135
O -1.892793693 -3.785031211 -1.373888135
O 1.892206307 -3.785031211 -1.373888135
O -0.000293693 5.677468789 -2.199708135
O -0.000293693 -5.677531211 -2.199708135
H -0.000293693 6.625173989 -1.992935635
H -0.000293693 -6.625236411 -1.992935635
Ti -3.785293693 -0.000031211 -1.786798135
Ti 3.784706307 -0.000031211 -1.786798135
O -3.785293693 1.892468789 -2.199708135
O 3.784706307 1.892468789 -2.199708135
O -3.785293693 -1.892531211 -2.199708135
O 3.784706307 -1.892531211 -2.199708135
Ti -3.785293693 3.784968789 -1.786798135
Ti 3.784706307 3.784968789 -1.786798135
Ti -3.785293693 -3.785031211 -1.786798135
Ti 3.784706307 -3.785031211 -1.786798135
O -5.677793693 -0.000031211 -1.373888135
O 5.677206307 -0.000031211 -1.373888135
O -3.785293693 5.677468789 -2.199708135
O 3.784706307 5.677468789 -2.199708135
O -3.785293693 -5.677531211 -2.199708135
O 3.784706307 -5.677531211 -2.199708135
O -5.677793693 3.784968789 -1.373888135
O 5.677206307 3.784968789 -1.373888135
O -5.677793693 -3.785031211 -1.373888135
O 5.677206307 -3.785031211 -1.373888135
H -6.625498893 -0.000031211 -1.580660635
H 6.624911507 -0.000031211 -1.580660635
H -6.625498893 3.784968789 -1.580660635
H 6.624911507 3.784968789 -1.580660635
H -3.785293693 6.625173989 -1.992935635
H 3.784706307 6.625173989 -1.992935635
H -6.625498893 -3.785031211 -1.580660635
H 6.624911507 -3.785031211 -1.580660635
H -3.785293693 -6.625236411 -1.992935635
H 3.784706307 -6.625236411 -1.992935635

19
V2O5 slab (CIF format)

data_block_1
_audit_creation_date 'Sun Aug 30 12:47:56 2009'
_audit_creation_method 'generated by GDIS v0.86'
_cell_length_a 11.6576
_cell_length_b 3.5754
_cell_length_c 15.6964
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
V 0.0715 0.2239 0.4698
V 0.5715 0.7236 0.5358
V 0.2752 0.7238 0.5358
V 0.7752 0.2238 0.4699
O 0.0678 0.2237 0.3678
O 0.1049 0.7238 0.5022
O 0.5678 0.7236 0.6378
O 0.2784 0.7238 0.6378
O 0.6048 0.2237 0.5035
O 0.2420 0.2238 0.5034
O 0.4234 0.7239 0.5025
O 0.7785 0.2238 0.3679
O 0.7419 0.7237 0.5023
O 0.9234 0.2236 0.5031

20
V2O5-V2O5 slab (CIF format)

data_block_1
_audit_creation_date 'Sun Aug 30 12:50:17 2009'
_audit_creation_method 'generated by GDIS v0.86'
_cell_length_a 11.6576
_cell_length_b 3.5754
_cell_length_c 20.1811
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
V 0.0711 0.2238 0.3663
V 0.5719 0.7238 0.4159
V 0.2747 0.7238 0.4159
V 0.7756 0.2238 0.3663
V 0.0715 0.2238 0.1450
V 0.5715 0.7238 0.1928
V 0.2751 0.7238 0.1928
V 0.7751 0.2238 0.1450
O 0.0670 0.2237 0.2866
O 0.1016 0.7237 0.3913
O 0.5688 0.7236 0.4952
O 0.2776 0.7236 0.4952
O 0.6083 0.2238 0.3928
O 0.2385 0.2237 0.3928
O 0.4233 0.7237 0.3924
O 0.7794 0.2237 0.2866
O 0.7450 0.7238 0.3913
O 0.9234 0.2237 0.3923
O 0.0686 0.2238 0.0652
O 0.1050 0.7238 0.1678
O 0.5686 0.7238 0.2726
O 0.2780 0.7238 0.2726
O 0.6050 0.2238 0.1699
O 0.2416 0.2238 0.1699
O 0.4233 0.7238 0.1693
O 0.7780 0.2238 0.0652
O 0.7416 0.7238 0.1678
O 0.9233 0.2238 0.1684

21
V2O5-TiO2 (A) slab (CIF format)

data_block_1
_audit_creation_date 'Sun Aug 30 12:50:36 2009'
_audit_creation_method 'generated by GDIS v0.86'
_cell_length_a 11.5019
_cell_length_b 3.8340
_cell_length_c 20.7175
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ti 0.0696 0.7500 0.0581
Ti 0.2362 0.7500 0.1743
Ti 0.4029 0.7500 0.0581
Ti 0.5696 0.7500 0.1743
Ti 0.7362 0.7500 0.0581
Ti 0.9029 0.7500 0.1743
V 0.7519 0.2576 0.4062
V 0.5558 0.7528 0.3593
V 0.0555 0.2583 0.4060
V 0.2517 0.7535 0.3591
O 0.0696 0.2500 0.0385
O 0.0696 0.7500 0.1547
O 0.2362 0.2500 0.1939
O 0.2362 0.7500 0.0777
O 0.4029 0.2500 0.0385
O 0.4029 0.7500 0.1547
O 0.5696 0.2500 0.1939
O 0.5696 0.7500 0.0777
O 0.7362 0.2500 0.0385
O 0.7362 0.7500 0.1547
O 0.9029 0.2500 0.1939
O 0.9029 0.7500 0.0777
O 0.7572 0.2571 0.4833
O 0.5525 0.7524 0.2809
O 0.5862 0.2559 0.3783
O 0.7190 0.7570 0.3872
O 0.4036 0.7565 0.3838
O 0.0504 0.2581 0.4831
O 0.2555 0.7527 0.2808
O 0.2212 0.2562 0.3781
O 0.0885 0.7572 0.3869
O 0.9036 0.2562 0.3800

22
VTiO (C) slab (CIF format)

data_block_1
_audit_creation_date 'Sun Aug 30 12:51:03 2009'
_audit_creation_method 'generated by GDIS v0.86'
_cell_length_a 7.6680
_cell_length_b 7.6680
_cell_length_c 18.7323
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ti 0.1043 0.3750 0.0642
Ti 0.3543 0.3750 0.1927
Ti 0.1043 0.8750 0.0642
Ti 0.3543 0.8750 0.1927
Ti 0.6043 0.3750 0.0642
Ti 0.8543 0.3750 0.1927
Ti 0.6043 0.8750 0.0642
Ti 0.8543 0.8750 0.1927
V 0.4004 0.1237 0.3185
V 0.4004 0.6237 0.3185
V 0.8108 0.1263 0.3190
V 0.8107 0.6263 0.3190
O 0.1043 0.1250 0.0426
O 0.1043 0.3750 0.1711
O 0.3543 0.1250 0.2144
O 0.3543 0.3750 0.0859
O 0.3999 0.3750 0.2960
O 0.2612 0.1251 0.3819
O 0.9481 0.1250 0.3831
O 0.1043 0.6250 0.0426
O 0.1043 0.8750 0.1711
O 0.3543 0.6250 0.2144
O 0.3543 0.8750 0.0859
O 0.4000 0.8750 0.2960
O 0.2612 0.6251 0.3819
O 0.9480 0.6249 0.3831
O 0.6043 0.1250 0.0426
O 0.6043 0.3750 0.1711
O 0.8543 0.1250 0.2144
O 0.8543 0.3750 0.0859
O 0.8123 0.3750 0.2964
O 0.6053 0.1250 0.3627
O 0.6043 0.6250 0.0426
O 0.6043 0.8750 0.1711
O 0.8543 0.6250 0.2144
O 0.8543 0.8750 0.0859
O 0.8123 0.8750 0.2964
O 0.6054 0.6250 0.3627

23