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Selectivity of Imidazole for CO2 Capture in a Rich Atmosphere in the pollutants: CO2, NH3, SO2 and CO and N2O

AutorDalbouha, S. ; Boussessi, R. ; Komiha, N.; Jaidane, N.; Senent, María Luisa
Fecha de publicación10-oct-2016
Citación2nd MOLIM General Meeting (2016)
ResumenDue to the problem of global warming caused from mass emissions of greenhouse gas and pollutants, such as CO2, NH3, SO2, CO and N2O new gas capture and gas sequestration materials need to be designed. The aim of this work is the study of the Van-der-Walls complexes of these gases with imidazole, considering the imidazolate rings simplest models for the study of the nature of host-guest interactions in Zeolitic Imidazolate Frameworks ( ZIF¿s) [1-2] . With this objective, we try to study the interaction between imidazole and the different gases, such as NH3, SO2, CO and N2O using accurate ab initio methods. The electronic structure calculations were performed using second order Möller- Plesset theory (MP2) in combination with large augmented bases set. Results are compared with those of the CO2 [2], the most abundant greenhouse effect gas. Selectivity for gas capture and gas separation is discussed. We present all the possible structures of the imidazole-NH3, imidazole-SO2, imidazole-N2O, and imidazole-CO complexes, as well as, the binding energies and the interaction potential energy surfaces. Harmonic frequencies are provided to demonstrate the minimum energy character of the structures. Further work on studying the three-body systems type NH3-imidazole-CO2, SO2-imidazole-CO2, N2O-imidazole-CO2 and CO-imidazole-CO2 confirms the probability of simultaneous attachments.
DescripciónDubrovnik, Croatia, October 10-12 2016 ; http://molim2016.irb.hr/
URIhttp://hdl.handle.net/10261/155473
Aparece en las colecciones: (CFMAC-IEM) Comunicaciones congresos
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