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Ab initio Study of the Hydrogen Molecule on ZnO Surfaces

Published online by Cambridge University Press:  18 July 2011

Po-Liang Liu ,
Yen-Ting Wu  and
Yu-Jin Siao
Po-Liang Liu
Affiliation:
Graduate Institute of Precision Engineering, National Chung Hsing University, Taichung, Taiwan 402, Republic of China
Yen-Ting Wu
Affiliation:
Graduate Institute of Precision Engineering, National Chung Hsing University, Taichung, Taiwan 402, Republic of China
Yu-Jin Siao
Affiliation:
Graduate Institute of Precision Engineering, National Chung Hsing University, Taichung, Taiwan 402, Republic of China
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Abstract

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.

Keywords

II-VIsurface reactionhydrogenation
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1327: Symposium G – Complex Oxide Materials for Emerging Energy Technologies , 2011 , mrss11-1327-g08-04
Copyright
Copyright © Materials Research Society 2011

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