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Title: Structure of the Hydrated -Al2O3 (0001) Surface

Abstract

The physical and chemical properties of the hydrated α-Al2O3 (0001) surface are important for understanding the reactivity of natural and synthetic aluminum-containing oxides. The structure of this surface was determined in the presence of water vapor at 300 kelvin by crystal truncation rod diffraction at a third-generation synchrotron x-ray source. The fully hydrated surface is oxygen terminated, with a 53% contracted double Al layer directly below. The structure is an intermediate between α-Al2O3 and γ-Al(OH)3, a fully hydroxylated form of alumina. A semiordered oxygen layer about 2.3 angstroms above the terminal oxygen layer is interpreted as adsorbed water. The clean α-Al2O3 (0001) surface, in contrast, is Al terminated and significantly relaxed relative to the bulk structure. These differences explain the different reactivities of the clean and hydroxylated surfaces.

Authors:
 [1];  [2];  [3];  [4];  [1];  [1];  [1]
  1. Univ. of Chicago, IL (United States)
  2. Stanford Univ., CA (United States)
  3. Stanford Univ., CA (United States); Stanford Synchrotron Radiation Lightsource, Stanford, CA (United States)
  4. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Publication Date:
Research Org.:
Univ. of Chicago, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Chemical Sciences, Geosciences & Biosciences Division
OSTI Identifier:
1508033
Report Number(s):
DOE-UCHICAGO-14466-3
Journal ID: ISSN 0036-8075
Grant/Contract Number:  
FG02-94ER14466
Resource Type:
Accepted Manuscript
Journal Name:
Science
Additional Journal Information:
Journal Volume: 288; Journal Issue: 5468; Journal ID: ISSN 0036-8075
Publisher:
AAAS
Country of Publication:
United States
Language:
English
Subject:
58 GEOSCIENCES; Synchrotron radiation

Citation Formats

Eng, P. J., Trainor, Thomas P., Brown, Jr., Gordon E., Waychunas, Glenn A., Newville, Matthew, Sutton, Stephen R., and Rivers, Mark L. Structure of the Hydrated -Al2O3 (0001) Surface. United States: N. p., 2000. Web. doi:10.1126/science.288.5468.1029.
Eng, P. J., Trainor, Thomas P., Brown, Jr., Gordon E., Waychunas, Glenn A., Newville, Matthew, Sutton, Stephen R., & Rivers, Mark L. Structure of the Hydrated -Al2O3 (0001) Surface. United States. doi:10.1126/science.288.5468.1029.
Eng, P. J., Trainor, Thomas P., Brown, Jr., Gordon E., Waychunas, Glenn A., Newville, Matthew, Sutton, Stephen R., and Rivers, Mark L. Fri . "Structure of the Hydrated -Al2O3 (0001) Surface". United States. doi:10.1126/science.288.5468.1029. https://www.osti.gov/servlets/purl/1508033.
@article{osti_1508033,
title = {Structure of the Hydrated -Al2O3 (0001) Surface},
author = {Eng, P. J. and Trainor, Thomas P. and Brown, Jr., Gordon E. and Waychunas, Glenn A. and Newville, Matthew and Sutton, Stephen R. and Rivers, Mark L.},
abstractNote = {The physical and chemical properties of the hydrated α-Al2O3 (0001) surface are important for understanding the reactivity of natural and synthetic aluminum-containing oxides. The structure of this surface was determined in the presence of water vapor at 300 kelvin by crystal truncation rod diffraction at a third-generation synchrotron x-ray source. The fully hydrated surface is oxygen terminated, with a 53% contracted double Al layer directly below. The structure is an intermediate between α-Al2O3 and γ-Al(OH)3, a fully hydroxylated form of alumina. A semiordered oxygen layer about 2.3 angstroms above the terminal oxygen layer is interpreted as adsorbed water. The clean α-Al2O3 (0001) surface, in contrast, is Al terminated and significantly relaxed relative to the bulk structure. These differences explain the different reactivities of the clean and hydroxylated surfaces.},
doi = {10.1126/science.288.5468.1029},
journal = {Science},
number = 5468,
volume = 288,
place = {United States},
year = {2000},
month = {5}
}

Journal Article:
Free Publicly Available Full Text
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Cited by: 401 works
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Figures / Tables:

Table 1 Table 1: Fractional coordinates of atoms in the surface model for (A) perfect oxygen termination and (B) best fit relaxed surface. Estimated errors from the least-squares fit at the 96% confidence level are given in parenthesis. Values without reported errors were held fixed in the fits. The Δz values aremore » the change in layer z position with respect to the perfect termination. Bond valence sums (s) were calculated according to the method of Brown and Altermatt (27).« less

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Works referencing / citing this record:

Electronic interactions and charge transfers of metal atoms and clusters on oxide surfaces
journal, January 2013

  • Pacchioni, Gianfranco
  • Physical Chemistry Chemical Physics, Vol. 15, Issue 6
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Oxygen adsorption onto pure and doped Al surfaces – the role of surface dopants
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  • Lousada, Cláudio M.; Korzhavyi, Pavel A.
  • Physical Chemistry Chemical Physics, Vol. 17, Issue 3
  • DOI: 10.1039/c4cp04277h

Optimizing a flow-through X-ray transmission cell for studies of temporal and spatial variations of ion distributions at mineral–water interfaces
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  • Lee, Sang Soo; Fenter, Paul; Park, Changyong
  • Journal of Synchrotron Radiation, Vol. 20, Issue 1
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journal, January 2013

  • Rubasinghege, Gayan; Grassian, Vicki H.
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  • DOI: 10.1039/c3cc38872g

SURFACE STRUCTURES OF α- Fe 2 O 3 (0001) PHASES DETERMINED BY LEED CRYSTALLOGRAPHY
journal, December 2001

  • Ketteler, Guido; Weiss, Werner; Ranke, Wolfgang
  • Surface Review and Letters, Vol. 08, Issue 06
  • DOI: 10.1142/s0218625x01001610

A negative surface energy for alumina
journal, April 2004

  • Łodziana, Zbigniew; Topsøe, Nan-Yu; Nørskov, Jens K.
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Electronic interactions and charge transfers of metal atoms and clusters on oxide surfaces
journal, January 2013

  • Pacchioni, Gianfranco
  • Physical Chemistry Chemical Physics, Vol. 15, Issue 6
  • DOI: 10.1039/c2cp43731g

Role(s) of adsorbed water in the surface chemistry of environmental interfaces
journal, January 2013

  • Rubasinghege, Gayan; Grassian, Vicki H.
  • Chemical Communications, Vol. 49, Issue 30
  • DOI: 10.1039/c3cc38872g

Oxygen adsorption onto pure and doped Al surfaces – the role of surface dopants
journal, January 2015

  • Lousada, Cláudio M.; Korzhavyi, Pavel A.
  • Physical Chemistry Chemical Physics, Vol. 17, Issue 3
  • DOI: 10.1039/c4cp04277h

Optimizing a flow-through X-ray transmission cell for studies of temporal and spatial variations of ion distributions at mineral–water interfaces
journal, November 2012

  • Lee, Sang Soo; Fenter, Paul; Park, Changyong
  • Journal of Synchrotron Radiation, Vol. 20, Issue 1
  • DOI: 10.1107/s0909049512041568

SURFACE STRUCTURES OF α- Fe 2 O 3 (0001) PHASES DETERMINED BY LEED CRYSTALLOGRAPHY
journal, December 2001

  • Ketteler, Guido; Weiss, Werner; Ranke, Wolfgang
  • Surface Review and Letters, Vol. 08, Issue 06
  • DOI: 10.1142/s0218625x01001610

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