Table nbsp Calculated adsorption energies

Table 2.
Calculated adsorption energies of adsorption isomers on HG-9-91-01 NaCl(100) surface.Adsorption isomersEads (kcal/mol)Adsorption isomersEads (kcal/mol)I-1− 10.22II-3− 8.64I-2− 10.34II-4− 13.74I-3− 11.14II-5− 9.81I-4− 11.32II-6− 10.16I-5− 9.04II-7− 11.23I-6− 5.66II-8− 10.92I-7− 9.49II-9− 5.70I-8− 8.49II-10− 6.80II-1− 14.85III-1− 8.33II-2− 10.68III-2− 11.67Full-size tableTable optionsView in workspaceDownload as CSV
For the bridge site, NO2 is initiation vertically located at Na–Na bridge site, Na–Cl bridge site and Cl–Cl bridge site. On the whole, the NO2 at Na–Na bridge sites (II-1, II-4, and II-7) are the most energetically favorable among the all structure, and then the Na–Cl bridge sites (II-2, II-5, II-8 and II-9) and Cl–Cl bridge sites (II-3, II-6, and II-10).