Computer simulation of dissociative adsorption of water on the surfaces of spinel MgAl2O4

C.M. Fang, G. With, de, S.C. Parker

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Abstract

Atomistic simulation techniques have been used to model the dissociative adsorption of water onto the low-index {100}, {110}, and {111} surfaces of spinel MgAl2O4. The Born model of solids and the shell model for oxygen polarization have been used. The resulting structures and chem. bonding on the clean and hydrated surfaces are described. The calcns. show that the dissociative adsorption of water on the low-index surfaces is generally energetically favorable. For the {110} and {111} orientations, the surfaces cleaved between oxygen layers show high absorption and stability. The calcns. also show that, for the {111} orientation, the surfaces may absorb chem. water mols. up to .apprx.90% coverage and have the highest stability. It is suggested that, during fracture, only partial hydration occurs, leading to cleavage preferentially along the {100} orientation.
Original languageEnglish
Pages (from-to)1553-1558
JournalJournal of the American Ceramic Society
Volume84
Issue number7
DOIs
Publication statusPublished - 2001

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spinel
computer simulation
adsorption
Adsorption
Water
Computer simulation
water
Oxygen
oxygen
hydration
Hydration
cleavage
polarization
spinell
shell
Polarization
simulation
index

Cite this

@article{6cce3483657d44d39582933b570eb174,
title = "Computer simulation of dissociative adsorption of water on the surfaces of spinel MgAl2O4",
abstract = "Atomistic simulation techniques have been used to model the dissociative adsorption of water onto the low-index {100}, {110}, and {111} surfaces of spinel MgAl2O4. The Born model of solids and the shell model for oxygen polarization have been used. The resulting structures and chem. bonding on the clean and hydrated surfaces are described. The calcns. show that the dissociative adsorption of water on the low-index surfaces is generally energetically favorable. For the {110} and {111} orientations, the surfaces cleaved between oxygen layers show high absorption and stability. The calcns. also show that, for the {111} orientation, the surfaces may absorb chem. water mols. up to .apprx.90{\%} coverage and have the highest stability. It is suggested that, during fracture, only partial hydration occurs, leading to cleavage preferentially along the {100} orientation.",
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pages = "1553--1558",
journal = "Journal of the American Ceramic Society",
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}

Computer simulation of dissociative adsorption of water on the surfaces of spinel MgAl2O4. / Fang, C.M.; With, de, G.; Parker, S.C.

In: Journal of the American Ceramic Society, Vol. 84, No. 7, 2001, p. 1553-1558.

Research output: Contribution to journalArticleAcademicpeer-review

TY - JOUR

T1 - Computer simulation of dissociative adsorption of water on the surfaces of spinel MgAl2O4

AU - Fang, C.M.

AU - With, de, G.

AU - Parker, S.C.

PY - 2001

Y1 - 2001

N2 - Atomistic simulation techniques have been used to model the dissociative adsorption of water onto the low-index {100}, {110}, and {111} surfaces of spinel MgAl2O4. The Born model of solids and the shell model for oxygen polarization have been used. The resulting structures and chem. bonding on the clean and hydrated surfaces are described. The calcns. show that the dissociative adsorption of water on the low-index surfaces is generally energetically favorable. For the {110} and {111} orientations, the surfaces cleaved between oxygen layers show high absorption and stability. The calcns. also show that, for the {111} orientation, the surfaces may absorb chem. water mols. up to .apprx.90% coverage and have the highest stability. It is suggested that, during fracture, only partial hydration occurs, leading to cleavage preferentially along the {100} orientation.

AB - Atomistic simulation techniques have been used to model the dissociative adsorption of water onto the low-index {100}, {110}, and {111} surfaces of spinel MgAl2O4. The Born model of solids and the shell model for oxygen polarization have been used. The resulting structures and chem. bonding on the clean and hydrated surfaces are described. The calcns. show that the dissociative adsorption of water on the low-index surfaces is generally energetically favorable. For the {110} and {111} orientations, the surfaces cleaved between oxygen layers show high absorption and stability. The calcns. also show that, for the {111} orientation, the surfaces may absorb chem. water mols. up to .apprx.90% coverage and have the highest stability. It is suggested that, during fracture, only partial hydration occurs, leading to cleavage preferentially along the {100} orientation.

U2 - 10.1111/j.1151-2916.2001.tb00876.x

DO - 10.1111/j.1151-2916.2001.tb00876.x

M3 - Article

VL - 84

SP - 1553

EP - 1558

JO - Journal of the American Ceramic Society

JF - Journal of the American Ceramic Society

SN - 0002-7820

IS - 7

ER -