skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Structure and morphology of hydroxylated amorphous alumina surfaces.

Abstract

The effect of hydroxylation on the surface structure of amorphous alumina is investigated using classical molecular dynamics simulations. It is found that the hydroxylated amorphous alumina surface is terminated by hydroxyl groups singly and doubly coordinated to aluminum. Root-mean-square roughness calculations and density profiles across the film indicate that hydroxylated surfaces are rougher than non-hydroxylated surfaces. The power spectrum identifies different vibrational stretching frequencies for the singly and doubly coordinated surface OH groups. The role of the surface OH groups in surface reactivity is discussed.

Authors:
; ;
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
914953
Report Number(s):
ANL/MSD/JA-58589
TRN: US200817%%32
DOE Contract Number:  
DE-AC02-06CH11357
Resource Type:
Journal Article
Resource Relation:
Journal Name: J. Phys. Chem. C; Journal Volume: 111; Journal Issue: 20 ; May 24, 2007
Country of Publication:
United States
Language:
ENGLISH
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ALUMINIUM OXIDES; HYDROXYLATION; MORPHOLOGY; ROUGHNESS; SURFACE PROPERTIES; MOLECULAR DYNAMICS METHOD

Citation Formats

Adiga, S. P., Zapol, P., and Curtiss, L. A.. Structure and morphology of hydroxylated amorphous alumina surfaces.. United States: N. p., 2007. Web. doi:10.1021/jp0701035.
Adiga, S. P., Zapol, P., & Curtiss, L. A.. Structure and morphology of hydroxylated amorphous alumina surfaces.. United States. doi:10.1021/jp0701035.
Adiga, S. P., Zapol, P., and Curtiss, L. A.. Thu . "Structure and morphology of hydroxylated amorphous alumina surfaces.". United States. doi:10.1021/jp0701035.
@article{osti_914953,
title = {Structure and morphology of hydroxylated amorphous alumina surfaces.},
author = {Adiga, S. P. and Zapol, P. and Curtiss, L. A.},
abstractNote = {The effect of hydroxylation on the surface structure of amorphous alumina is investigated using classical molecular dynamics simulations. It is found that the hydroxylated amorphous alumina surface is terminated by hydroxyl groups singly and doubly coordinated to aluminum. Root-mean-square roughness calculations and density profiles across the film indicate that hydroxylated surfaces are rougher than non-hydroxylated surfaces. The power spectrum identifies different vibrational stretching frequencies for the singly and doubly coordinated surface OH groups. The role of the surface OH groups in surface reactivity is discussed.},
doi = {10.1021/jp0701035},
journal = {J. Phys. Chem. C},
number = 20 ; May 24, 2007,
volume = 111,
place = {United States},
year = {Thu May 24 00:00:00 EDT 2007},
month = {Thu May 24 00:00:00 EDT 2007}
}