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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). Chemical Sciences, Geosciences, and 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. https://doi.org/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. https://doi.org/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}
}

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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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Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.