CO2 adsorption on Cs- and Na-doped mordenites

Abstract

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.