Site-specific interaction of H2O with ZnO single-crystal surfaces studied by thermal desorption and UV photoelectron spectroscopy

Zwicker, G.; Jacobi, K.

doi:10.1016/0039-6028(83)90127-9

Cited by 117 publications

(69 citation statements)

References 12 publications

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“…On Al 2 O 3 (0001) single crystal surfaces terminated by Al atoms [9] water dissociates on the regular surface areas [10], whereas thin epitaxial films terminated by O atoms are chemically inert [11]. A comparative study over Zn-rich (001) and O-rich (001) faces of ZnO single crystals revealed a higher reactivity for the Zn-rich face [12]. These results indicate that chemical reactivity of metal-oxides is related to exposed metal sites.…”

Section: Introductionmentioning

confidence: 94%

Adsorption of water on FeO(111) and Fe3O4(111): identification of active sites for dissociation

Joseph

Kuhrs

Ranke

et al. 1999

Chemical Physics Letters

107

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The adsorption of water on epitaxial FeO(111) and Fe3O4(111) films structurally well characterized by STM and LEED was investigated with photoelectron and thermal desorption spectroscopy. On the FeO(111) surface terminated by a close-packed oxygen layer monomeric water species get physisorbed. On the Fe3O4(111) surface terminated by ¼ monolayer of Fe atoms located over a close-packed oxygen layer underneath water dissociates resulting in adsorbed OH groups. The OH saturation coverage corresponds to the number of surface Fe atoms, which is much larger than the surface defect concentrations. Therefore, the dissociation takes place at Fe sites exposed on the regular Fe3O4(111) surface, and the FeO(111) surface is chemically inert because no Fe sites exist thereon.

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Section: Introductionmentioning

confidence: 94%

Adsorption of water on FeO(111) and Fe3O4(111): identification of active sites for dissociation

Joseph

Kuhrs

Ranke

et al. 1999

Chemical Physics Letters

107

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“…This is in line with experimental observations of the interaction of water with the polar surfaces of ZnO in which adsorption is only observed at temperatures below 130 K and appears to be molecular in nature. 28,29 Although the water terminated slab will become stable as the temperature and pressure are raised, the fundamental quantity of interest when discussing the stability of the polar oxide surfaces is the zero temperature and pressure limit. The electronic mechanism 11 is thus outcompeting the chemical stabilization mechanism, which is an indication of effectiveness of the charge transfer mechanism in stabilizing the polar surfaces of zincite.…”

Section: A Surface Structure and Stabilitymentioning

confidence: 99%

The stability of polar oxide surfaces: The interaction of H2O with ZnO(0001) and ZnO(0001̄)

Wander

Harrison

2001

The Journal of Chemical Physics

105

108

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Recently, a new mechanism for the stabilization of the polar surfaces of ZnO has been proposed. This mechanism involves the transfer of electrons between the ͑0001͒ and (0001 ) surface. In the current study an alternative mechanism involving the adsorption of water onto the polar surfaces has been investigated using ab initio all electron, hybrid density-functional theory. On the basis of the current study, such a stabilization mechanism can be ruled out at low-temperatures and low-partial pressure of water. In addition, we present evidence that the ZnO(0001 ) -O surface may be a gas sensor for hydrogen.

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“…From an experimental perspective, the n-type semiconductor ZnO has an excellent optical transparency that allows investigations of the surface species by infrared spectroscopy [3]. In addition, progress in surface spectroscopy has shed light on the important characteristics of ZnO reactivity, including the requirement of different sites for adsorption of H2 , CO and C02 , and H20 [7,16,17].…”

Section: Introductionmentioning

confidence: 99%

H2O and H2 interaction with ZnO surfaces: A MNDO, AM1, and PM3 theoretical study with large cluster models

Martins

Andrés

Longo

et al. 1996

Int. J. Quantum Chem.

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mWe investigated the adsorption and heterolytic dissociation of H 2 0 and H2 molecules on a (ZnO)*? cluster corresponding to ZnO (OOOl), (OOOl), and (lOi0) surfaces using MNDO, AM^, and PM3 semiempirical procedures. The geometry of the adsorbed molecule has been optimized in order to analyze binding energies, charge transfer, and preferential sites of interaction. The adsorbed species interact most strongly when it is bonded to the twofold coordinated zinc atom of the cluster surface. The interaction of the H 2 0 molecule with the surface of ZnO has a charge transfer from H 2 0 to the surface ranging between 0.17 and 0.27 au. The neighboring atoms of the surface are the main receptors during the process of charge transfer. Our results indicate that there is a weak bonding of the hydrogen atom from OH with the oxygen surface atom that could produce the O--H....O band. The interaction of the H2 molecule with the surface is generally weak and only the PM3 method yields a strong binding energy for this interaction. There is a charge transfer from the H2 molecule to the surface. The chemisorption of H on oxygen atom of the surface transfer charge from the surface to the H. We also calculated the vibrational analyses for these interactions on ZnO surface and compared our results with available experimental data.

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Site-specific interaction of H2O with ZnO single-crystal surfaces studied by thermal desorption and UV photoelectron spectroscopy

Cited by 117 publications

References 12 publications

Adsorption of water on FeO(111) and Fe3O4(111): identification of active sites for dissociation

Adsorption of water on FeO(111) and Fe3O4(111): identification of active sites for dissociation

The stability of polar oxide surfaces: The interaction of H2O with ZnO(0001) and ZnO(0001̄)

H2O and H2 interaction with ZnO surfaces: A MNDO, AM1, and PM3 theoretical study with large cluster models

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