Artículo
CO2 adsorption on Cs- and Na-doped mordenites
Cabana García, Nancy Cecilia
; Serra, Ramiro Marcelo
; Boix, Alicia Viviana
; Bolcatto, Pablo Guillermo
Fecha de publicación:
02/2019
Editorial:
Elsevier
Revista:
Materials Today: Proceedings
ISSN:
2214-7853
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
We report experimental and theoretical results of adsorption of CO2 on CsxNa1-xMOR. This kind of materials are very goodcandidates to be functionalized as trap of gases emerging of internal combustion engines. CO2 molecules were adsorbed at 100°Con a mordenite with x ~ 0.3. Then a controlled thermal desorption process including purge in He flux, desorption at 100°C and200°C was performed. In each step, Fourier Transform Infrared (FTIR) spectra were measured. Besides, first principlescalculations were done for x = 0, 0.25, 0.50, 0.75, 1. We have calculated optimal geometries and energies for each adsorptionsituation as well as the corresponding vibrational modes. The approach used is a tight-binding molecular dynamics DFTimplementation on the FIREBALL code. The aim of this work is to explore new microporous materials of high impact inenvironmental science and technology. The possibility to have own experimental and theoretical results bring us an optimalcondition to reach this objective.
Palabras clave:
ZEOLITE
,
ADSORPTION
,
DFT
,
CO2
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Articulos(INCAPE)
Articulos de INST.DE INVEST.EN CATALISIS Y PETROQUIMICA "ING. JOSE MIGUEL PARERA"
Articulos de INST.DE INVEST.EN CATALISIS Y PETROQUIMICA "ING. JOSE MIGUEL PARERA"
Citación
Cabana García, Nancy Cecilia; Serra, Ramiro Marcelo; Boix, Alicia Viviana; Bolcatto, Pablo Guillermo; CO2 adsorption on Cs- and Na-doped mordenites; Elsevier; Materials Today: Proceedings; 14; 2-2019; 185-188
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