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Hydration of calcium oxide surface predicted by reactive force field molecular dynamics

TitleHydration of calcium oxide surface predicted by reactive force field molecular dynamics
Publication TypeJournal Article
Year of Publication2012
AuthorsManzano H, Pellenq RJean-Marc, Ulm F-J, Buehler MJ, Van Duin ACT
JournalLangmuir
Volume28
Issue9
Pagination4187–4197
Date PublishedMar-06-2012
Abstract
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In this work, we present the parametrization of Ca–O/H interactions within the reactive force field ReaxFF, and its application to study the hydration of calcium oxide surface. The force field has been fitted using density functional theory calculations on gas phase calcium–water clusters, calcium oxide bulk and surface properties, calcium hydroxide, bcc and fcc Ca, and proton transfer reactions in the presence of calcium. Then, the reactive force field has been used to study the hydration of the calcium oxide {001} surface with different water contents. Calcium oxide is used as a catalyzer in many applications such as CO2 sequestration and biodiesel production, and the degree of surface hydroxylation is a key factor in its catalytic performance. The results show that the water dissociates very fast on CaO {001} bare surfaces without any defect or vacancy. The surface structure is maintained up to a certain amount of water, after which the surface undergoes a structural rearrangement, becoming a disordered calcium hydroxyl layer. This transformation is the most probable reason for the CaO catalytic activity decrease.

DOI10.1021/la204338m
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