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Water does partially dissociate on the perfect TiO2(110) surface : a quantitative structure determination
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Duncan, David A., Allegretti, Francesco and Woodruff, D. P. (2012) Water does partially dissociate on the perfect TiO2(110) surface : a quantitative structure determination. Physical Review B (Condensed Matter and Materials Physics), Volume 86 (Number 4). Article no. 045411. doi:10.1103/PhysRevB.86.045411
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Official URL: http://link.aps.org/doi/10.1103/PhysRevB.86.045411
Abstract
There has been a long-standing controversy as to whether water can dissociate on perfect areas of a TiO2(110) surface; most early theoretical work indicated this dissociation was facile, while experiments indicated little or no dissociation. More recently the consensus of most theoretical calculations is that no dissociation occurs. New results presented here, based on analysis of scanned-energy mode photoelectron diffraction data from the OH component of O 1s photoemission, show the coexistence of molecular water and OH species in both atop (OHt) and bridging (OHbr) sites. OHbr can arise from reaction with oxygen vacancy defect sites (Ovac), but OHt have only been predicted to arise from dissociation on the perfect areas of the surface. The relative concentrations of OHt and OHbr sites arising from these two dissociation mechanisms are found to be fully consistent with the initial concentration Ovac sites, while the associated Ti-O bondlengths of the OHt and OHbr species are found to be 1.85±0.08Å and 1.94±0.07 Å, respectively.
| Item Type: | Journal Article | ||||
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| Subjects: | Q Science > QC Physics Q Science > QD Chemistry |
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| Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | ||||
| Library of Congress Subject Headings (LCSH): | Dissociation, Titanium dioxide -- Surfaces, Water -- Absorption and adsorption | ||||
| Journal or Publication Title: | Physical Review B (Condensed Matter and Materials Physics) | ||||
| Publisher: | American Physical Society | ||||
| ISSN: | 1098-0121 | ||||
| Official Date: | 9 July 2012 | ||||
| Dates: |
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| Volume: | Volume 86 | ||||
| Number: | Number 4 | ||||
| Page Range: | Article no. 045411 | ||||
| DOI: | 10.1103/PhysRevB.86.045411 | ||||
| Status: | Peer Reviewed | ||||
| Publication Status: | Published | ||||
| Access rights to Published version: | Restricted or Subscription Access | ||||
| Copyright Holders: | APS | ||||
| Funder: | Engineering and Physical Sciences Research Council (EPSRC) |
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