CO2 adsorption on calcium oxide: An atomic-scale simulation study
2011; Elsevier BV; Volume: 606; Issue: 3-4 Linguagem: Inglês
10.1016/j.susc.2011.11.016
ISSN1879-2758
AutoresRémy Besson, M. Rocha Vargas, Loïc Favergeon,
Tópico(s)Catalysts for Methane Reforming
ResumoWe 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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