Bibliographic Details
| Title: |
CO2 adsorption on calcium oxide: An atomic-scale simulation study |
| Authors: |
Besson, R.1 Remy.Besson@univ-lille1.fr, Rocha Vargas, M.2,3, Favergeon, L.2 |
| Source: |
Surface Science. Feb2012, Vol. 606 Issue 3/4, p490-495. 6p. |
| Subjects: |
Lime (Minerals), Adsorption (Chemistry), Density functionals, Simulation methods & models, Thermodynamics, Calcite, Surface chemistry |
| Abstract: |
Abstract: 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. [Copyright &y& Elsevier] |
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| Database: |
Engineering Source |
