Mechanism and energetics of O and O{sub 2} adsorption on polar and non-polar ZnO surfaces
Journal Article
·
· Journal of Chemical Physics
- Department of Chemical and Biomolecular Engineering, University of Illinois, Urbana, Illinois 61801 (United States)
- Department of Mechanical Science and Engineering, University of Illinois, Urbana, Illinois 61801 (United States)
Polar surfaces of semiconducting metal oxides can exhibit structures and chemical reactivities that are distinct from their non-polar surfaces. Using first-principles calculations, we examine O adatom and O{sub 2} molecule adsorption on 8 different known ZnO reconstructions including Zn-terminated (Zn–ZnO) and O-terminated (O–ZnO) polar surfaces, and non-polar surfaces. We find that adsorption tendencies are largely governed by the thermodynamic environment, but exhibit variations due to the different surface chemistries of various reconstructions. The Zn–ZnO surface reconstructions which appear under O-rich and H-poor environments are found to be most amenable to O and O{sub 2} adsorption. We attribute this to the fact that on Zn–ZnO, the O-rich environments that promote O adsorption also simultaneously favor reconstructions that involve adsorbed O species. On these Zn–ZnO surfaces, O{sub 2} dissociatively adsorbs to form O adatoms. By contrast, on O–ZnO surfaces, the O-rich conditions required for O or O{sub 2} adsorption tend to promote reconstructions involving adsorbed H species, making further O species adsorption more difficult. These insights about O{sub 2} adsorption on ZnO surfaces suggest possible design rules to understand the adsorption properties of semiconductor polar surfaces.
- OSTI ID:
- 22657998
- Journal Information:
- Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 18 Vol. 144; ISSN JCPSA6; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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