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Table 1 Calculated adsorption energy, charge transfer, and binding distance of the perfect surfaces

From: Preparation and Application of TiO2 Nanotube Array Gas Sensor for SF6-Insulated Equipment Detection: a Review

Surface

(1 0 1) perfect surface

(0 0 1) perfect surface

Structure

TiO2 (1 0 1)

SO2

SOF2

SO2F2

TiO2 (0 0 1)

SO2

SOF2

SO2F2

E a (eV)

\

−0.360

−0.297

−0.214

\

−1.660

−1.170

−0.690

Q (e)

\

0.097

0.051

0.010

\

−0.356

−0.118

0.014

d (Å)

\

2.457

2.490

3.198

\

1.724

2.075

2.961

E g (eV)

1.951

1.788

1.932

1.936

1.613

1.488

1.565

1.602

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