Role of hydroxylation for the atomic structure of a non-polar vicinal zinc oxide
(2021) In Communications Chemistry 4(1).- Abstract
From the catalytic, semiconducting, and optical properties of zinc oxide (ZnO) numerous potential applications emerge. For the physical and chemical properties of the surface, under-coordinated atoms often play an important role, necessitating systematic studies of their influence. Here we study the vicinal ZnO(10 1 ¯ 4) surface, rich in under-coordinated sites, using a combination of several experimental techniques and density functional theory calculations. We determine the atomic-scale structure and find the surface to be a stable, long-range ordered, non-polar facet of ZnO, with a high step-density and uniform termination. Contrary to an earlier suggested nano-faceting model, a bulk termination fits much better to our experimental... (More)
From the catalytic, semiconducting, and optical properties of zinc oxide (ZnO) numerous potential applications emerge. For the physical and chemical properties of the surface, under-coordinated atoms often play an important role, necessitating systematic studies of their influence. Here we study the vicinal ZnO(10 1 ¯ 4) surface, rich in under-coordinated sites, using a combination of several experimental techniques and density functional theory calculations. We determine the atomic-scale structure and find the surface to be a stable, long-range ordered, non-polar facet of ZnO, with a high step-density and uniform termination. Contrary to an earlier suggested nano-faceting model, a bulk termination fits much better to our experimental observations. The surface is further stabilized by dissociatively adsorbed H2O on adjacent under-coordinated O- and Zn-atoms. The stabilized surface remains highly active for water dissociation through the remaining under-coordinated Zn-sites. Such a vicinal oxide surface is a prerequisite for future adsorption studies with atomically controlled local step and terrace geometry.
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- author
- Grånäs, Elin LU ; Busch, Michael ; Arndt, Björn ; Creutzburg, Marcus ; Semione, Guilherme Dalla Lana ; Gustafson, Johan LU ; Schaefer, Andreas LU ; Vonk, Vedran ; Grönbeck, Henrik and Stierle, Andreas
- organization
- publishing date
- 2021
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Communications Chemistry
- volume
- 4
- issue
- 1
- article number
- 7
- publisher
- Springer Nature
- external identifiers
-
- scopus:85099679264
- ISSN
- 2399-3669
- DOI
- 10.1038/s42004-020-00442-6
- language
- English
- LU publication?
- yes
- id
- 82e6931e-35c4-40df-9720-cdf8f888cead
- date added to LUP
- 2021-02-01 12:16:59
- date last changed
- 2023-11-20 22:19:15
@article{82e6931e-35c4-40df-9720-cdf8f888cead, abstract = {{<p>From the catalytic, semiconducting, and optical properties of zinc oxide (ZnO) numerous potential applications emerge. For the physical and chemical properties of the surface, under-coordinated atoms often play an important role, necessitating systematic studies of their influence. Here we study the vicinal ZnO(10 1 ¯ 4) surface, rich in under-coordinated sites, using a combination of several experimental techniques and density functional theory calculations. We determine the atomic-scale structure and find the surface to be a stable, long-range ordered, non-polar facet of ZnO, with a high step-density and uniform termination. Contrary to an earlier suggested nano-faceting model, a bulk termination fits much better to our experimental observations. The surface is further stabilized by dissociatively adsorbed H<sub>2</sub>O on adjacent under-coordinated O- and Zn-atoms. The stabilized surface remains highly active for water dissociation through the remaining under-coordinated Zn-sites. Such a vicinal oxide surface is a prerequisite for future adsorption studies with atomically controlled local step and terrace geometry.</p>}}, author = {{Grånäs, Elin and Busch, Michael and Arndt, Björn and Creutzburg, Marcus and Semione, Guilherme Dalla Lana and Gustafson, Johan and Schaefer, Andreas and Vonk, Vedran and Grönbeck, Henrik and Stierle, Andreas}}, issn = {{2399-3669}}, language = {{eng}}, number = {{1}}, publisher = {{Springer Nature}}, series = {{Communications Chemistry}}, title = {{Role of hydroxylation for the atomic structure of a non-polar vicinal zinc oxide}}, url = {{http://dx.doi.org/10.1038/s42004-020-00442-6}}, doi = {{10.1038/s42004-020-00442-6}}, volume = {{4}}, year = {{2021}}, }