ListarINAM_Articles por tema "DFT"
Mostrando ítems 1-2 de 2
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On the role of multifunctional ionic liquids for the oxidative carboxylation of olefins with carbon dioxide
Elsevier (2023-03-23)Ionic liquids (ILs) are catalysts with profound effects on the activity and selectivity for the transformation of CO2. In particular, highly functionalisable and immobilisable imidazolium based ILs (ImILs) activate CO2 ... -
Recent Developments in the Modelling of Heterogeneous Catalysts for CO2 Conversion to Chemicals
Wiley-VCH Verlag (2020-04-06)Density functional theory (DFT) of the CO2 behavior on the catalyst surface provides valuable insights about the C=O bond activation, information about adsorption and dissociation of CO2, understanding the elementary steps ...