Atomistic simulation of the surface carbonation of calcium and magnesium oxide surfaces

Jeremy P Allen, Stephen C Parker, D W Price

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Abstract

Computer modeling techniques using well-tested potential models to describe the interatomic interactions have been used to study the surface carbonation of the low index surfaces of magnesium and calcium oxides. We begin by studying the {100} surface and related, stepped {310} surface of these model oxides. Our results indicate that carbonation is indeed a favorable process, particularly enhanced by the inclusion of the step on the surface, and proceeds via incorporation into the surface. rather than mono- or bidentate adsorption above the surface. As the amount of surface carbonation is increased, surface energy lowers to a minimum, with calculated vibrational frequencies indicating the formation of a layer of carbonate material. In comparison to water adsorption, the majority of calcium oxide surfaces are predicted to compete favorably, whereas the magnesium equivalents show a greater stability from water. This is particularly apparent for the higher energy, polar {111} surface which forms a very stable hydroxylated surface.
LanguageEnglish
Pages8320-8328
Number of pages9
JournalJournal of Physical Chemistry C
Volume113
Issue number19
DOIs
StatusPublished - 2009

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Magnesium Oxide
Carbonation
magnesium oxides
Magnesia
calcium oxides
Lime
simulation
lime
Adsorption
adsorption
Water
Carbonates
Vibrational spectra
Interfacial energy
Oxides
Magnesium
water
surface energy
magnesium
carbonates

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Atomistic simulation of the surface carbonation of calcium and magnesium oxide surfaces. / Allen, Jeremy P; Parker, Stephen C; Price, D W.

In: Journal of Physical Chemistry C, Vol. 113, No. 19, 2009, p. 8320-8328.

Research output: Contribution to journalArticle

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