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Role of hydroxylation for the atomic structure of a non-polar vicinal zinc oxide

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 (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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organization
publishing date
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}},
}