Table 1 Binding energies (in eV per molecule) for pairs of methanol molecules in different arrangements on the rutile TiO2(110) surface.

From: Adsorbate-induced lifting of substrate relaxation is a general mechanism governing titania surface chemistry

 

Pairs along [001]

Pairs along

2/3 ML (1 × 3)

1 ML (1 × 2)

(DD)

0.797 (0.130)

0.892 (0.035)

0.677 (0.250)

0.440 (0.486)

(MD)

0.812 (0.048)

0.832 (0.027)

0.753 (0.106)

0.537 (0.322)

(MM)

0.773 (0.019)

0.765 (0.027)

0.719 (0.072)

0.476 (0.316)

  1. The repulsion energy between the methanol molecules (in eV) is given in brackets. The binding energy for single molecules is 0.927 eV (D) and 0.792 eV (M). (D, dissociated; M, molecular).
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