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Density Functional Theory Study of Monoethanolamine Adsorption on Hydroxylated Cr2O3 Surfaces

Abstract : The adsorption of monoethanolamine (MEA), a well-known CO2 capture amine, on the hydroxylated (0001)-Cr2O3 surface was investigated by periodic density functional theory calculations and complementary ab initio molecular dynamics. Two different adsorption modes were investigated: adsorption of MEA above the hydroxylated surface and substitution of a surface water molecule by MEA. Several MEA coverages were studied from 0.25 to 1 monolayer. An atomistic thermodynamic approach was used to take into account the effects of temperature and solvation on the MEA adsorption process in aqueous solution. MEA can adsorb on the surface in a parallel orientation, and H-bonds are formed between amine and alcohol groups and different (H)OH groups at the surface. In the gas phase at 0 K, the formation of a monolayer (ML) of MEA above the surface is the most favorable adsorption mode. In aqueous solution at 298.15K, calculations have suggested that MEA adsorbs above the hydroxylated Cr2O3 surface with a density of 2.37 MEA/nm2 (0.5 ML). However, the substitution process was found to be endothermic at temperatures above 298.15 K.
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Aurélie Gouron, Jean Kittel, Theodorus de Bruin, Boubakar Diawara. Density Functional Theory Study of Monoethanolamine Adsorption on Hydroxylated Cr2O3 Surfaces. Journal of Physical Chemistry C, American Chemical Society, 2015, 119 (40), pp.22889-22898. ⟨10.1021/acs.jpcc.5b05375⟩. ⟨hal-02420552⟩



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