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Article Dans Une Revue Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces Année : 2012

CO2 adsorption on calcium oxide: An atomic-scale simulation study

Résumé

We present a detailed study of CO2 adsorption on CaO, by means of atomic-scale simulations relying on Density Functional Theory. Combining ab initio thermodynamics of the CO2 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 CaCO3 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.
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Dates et versions

hal-00657354 , version 1 (06-01-2012)

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Rémy Besson, Mateus Rocha Vargas, Loïc Favergeon. CO2 adsorption on calcium oxide: An atomic-scale simulation study. Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 2012, 606 (3-4), pp.490-495. ⟨10.1016/j.susc.2011.11.016⟩. ⟨hal-00657354⟩
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