On the signatures of oxygen vacancies in O1s core level shifts

Journal article, 2021

Density functional theory calculations are used to investigate O1s surface core level shifts for MgO(100), ZnO(101¯0), In2O3(111) and CeO2(111). Shifts are calculated for the pristine surfaces together with surfaces containing oxygen vacancies and dissociated H2. Pristine surfaces show small negative shifts with respect to the bulk components and vacancies are found to have a minor effect on the O1s binding energies of neighboring oxygen atoms. OH-groups formed by H2 dissociation yield binding energies shifted to higher energies as compared to the oxygen atoms in the bulk. The results stress the difficulties in assigning core-level shifts and suggest that assignments of shifts in O1s binding energies to neighboring oxygen vacancies for the explored oxides should be reconsidered.