Adsorption, interaction, and deformation energies of H2S on pyridinic N and oxidized Na.
| Structure | Energy (eV) |
|---|---|
| Pyridinic N | −420.563 |
| Oxidized N | −425.468 |
| H2S with pyridinic N | −431.879 |
| H2S with oxidized N | −436.778 |
| Pyridinic N non-relaxed | −420.554 |
| Oxidized N non-relaxed | −425.453 |
| H2S (∠HSH = 92.06°) | −11.192 |
| H2S (∠HSH = 91.886°) | −11.193 |
| H2S (∠HSH = 91.20°) | −11.195 |
a
The values of “pyridinic N non-relaxed” and “oxidized N non-relaxed” mean the electrical potential of pyridinic N and oxidized N without performing geometry optimization by removing H2S from “H2S with pyridinic N” and “H2S with oxidized N”, respectively. In addition, the energy for each angle of H2S is listed in the last three lines.