| Affiliation: | Istituto Nazionale di Fisica della Materia, Dipartimento di Scienza dei Materiali, Università di Milano-Bicocca, via Emanueli 15, 20126, Milan, Italy |
| Abstract: | The interaction of gas-phase molecules (O2, CO and H2) with oxygen vacancies (Fs centers) on the MgO(1 0 0) surface was studied by cluster models ab initio wave functions. The Fs centers exhibit a high reactivity towards O2, CO and H2 at variance with the regular sites of the MgO surface. The reaction proceeds through the formation of radical anions, O?2 and CO?, via the transfer of one electron trapped in the surface cavity to the empty levels of the adsorbed molecule, and can lead to the heterolytic dissociation of the H2 molecule. |
