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

Hegoi Manzano, Roland J.M. Pellenq, Franz Josef Ulm, Markus J. Buehler, Adri C.T. Van Duin

Research output: Contribution to journalArticlepeer-review

184 Scopus citations


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 CO 2 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.

Original languageEnglish (US)
Pages (from-to)4187-4197
Number of pages11
Issue number9
StatePublished - Mar 6 2012

All Science Journal Classification (ASJC) codes

  • General Materials Science
  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Spectroscopy
  • Electrochemistry


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