CO[sub]2 adsorption on calcium oxide: An atomic-scale simulation study

We present a detailed study of CO[sub]2 adsorption on CaO, by means of atomic-scale simulations relying on Density Functional Theory. Combining ab initio thermodynamics of the CO[sub]2 gas phase and a thorough analysis of its interaction with the oxide, we build an orientation-sensitive adsorption m...

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Bibliographic Details
Published in:Surface science 2012-02, Vol.606 (3-4), p.490-495
Main Authors: Besson, R, Vargas, MRocha, Favergeon, L
Format: Article
Language:English
Subjects:
Adsorption
Calcite
Computer simulation
Construction
Nucleation
Oxides
Surface chemistry
Transformations
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Summary:We present a detailed study of CO[sub]2 adsorption on CaO, by means of atomic-scale simulations relying on Density Functional Theory. Combining ab initio thermodynamics of the CO[sub]2 gas phase and a thorough analysis of its interaction with the oxide, we build an orientation-sensitive adsorption model, which demonstrates that low coverage by the gas is expected in a wide range of working conditions, including the domain of stability of CaCO[sub]3 calcite. Investigation of the interactions between the adsorbed molecules reinforces this conclusion. Our work thus provides a strong hint that calcite nucleation should occur by a localised mechanism, discarding the possibility of collective surface transformation.
ISSN:0039-6028
DOI:10.1016/j.susc.2011.11.016