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Ab initio Study of the Hydrogen Molecule on ZnO Surfaces

  • Po-Liang Liu (a1), Yen-Ting Wu (a1) and Yu-Jin Siao (a1)


We conduct first-principles total-energy density functional calculations to study the interaction of H2 on ZnO surfaces. Four surface models of Zn-terminated (0001)-, O-terminated (0001)-, , and oriented ZnO planes in the presence of H2 are evaluated. The relative stability of four different surface models is examined as a function of the chemical potentials of oxygen and hydrogen. We find that only surfaces of O-terminated (0001)-oriented ZnO models exhibit active sites for the dissociation of H2, which in turn enables the formation of water from dissociative chemisorption of 2H on the O-terminated ZnO(0001) surface. The surface energy of O-terminated ZnO(0001) surface in the presence of water was found to be negative under the O-rich and H-rich condition. The findings agree with the experimental observations that ZnO epitaxial layers are easily etched by hydrogen at typical growth temperatures.



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Ab initio Study of the Hydrogen Molecule on ZnO Surfaces

  • Po-Liang Liu (a1), Yen-Ting Wu (a1) and Yu-Jin Siao (a1)


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