First-principles study of the polar O-terminated ZnO surface in thermodynamic equilibrium with oxygen and hydrogen
By Bernd Meyer. 2003
239 citations recorded by the source corpus.
Using density-functional theory in combination with a thermodynamic formalism we calculate the relative stability of various structural models of the polar O-terminated (0001\ifmmode\bar\else\textasciimacron\fi{})-O surface of ZnO. Model surfaces with different concentrations of oxygen vacancies and hydrogen adatoms are considered. Assuming that the surfaces are in thermodynamic equilibrium with an ${\mathrm{O}}_{2}$ and ${\mathrm{H}}_{2}$ gas phase we determine a phase diagram of the lowest-energy surface structures. For a wide range of temperatures and pressures we find that hydrogen will be adsorbed at the surface, preferentially with a coverage of 1/2 monolayer. At high temperatures and low pressures the hydrogen can be removed and a structure with 1/4 of the surface oxygen atoms missing becomes the most stable one. The clean, defect-free surface can only exist in an oxygen-rich environment with a very low hydrogen partial pressure. However, since we find that the dissociative adsorption of molecular hydrogen and water (if also the Zn-terminated surface is present) is energetically very preferable, it is very unlikely that a clean, defect-free (0001\ifmmode\bar\else\textasciimacron\fi{})-O surface can be observed in experiment.
Subfields: Materials Chemistry
View Paper: https://www.semanticscholar.org/paper/066e316bc07dcacc1c8d6f6ae0aaa370d44de32a
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In Materials Chemistry
Citations in the corpus
- THE OXIDATION OF NIAL: What Can We Learn from Ab Initio Calculations? (2005, background): “(30), Fe2O3(0001) (28), V2O5(0001) (31), ZnO(0001) (32), RuO2(110) (33), and various surfaces of PdO (29) and α–Al2O3 (34–38).”
- Why Are Polar Surfaces of ZnO Stable (2017, unknown): “As for the Zn face, the nonideal charge reduction can be attributed to the surface hydroxyl formation supported by DFT calculations, 26 although other morphological features including steps have been discussed.”