Fig. 8: Phase diagram of charge-compensating defect formation. | npj Computational Materials

Fig. 8: Phase diagram of charge-compensating defect formation.

From: Using statistical learning to predict interactions between single metal atoms and modified MgO(100) supports

Fig. 8: Phase diagram of charge-compensating defect formation.

The curve represents the boundary where the defect, e.g., O or Mg vacancies, formation free energy equals zero on modified MgO(100) surfaces as a function of temperature and oxygen partial pressure. For electron-poor surfaces, i.e., a Na-MgO and b OH-MgO, the O vacancy will form in the bottom-right region. For electron-rich surfaces, i.e., c Al-MgO and d H-MgO, the Mg vacancy will form in the top-left region.

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