Interaction of CO with Mg-FER: combined experimental and theoretical approach

Abstract

This work is focused on the combined experimental and theoretical investigation of CO interaction with zeolite Mg-FER. The infrared spectroscopy was used as an experimental technique for study of vibrational frequency of adsorbed CO molecules on Mg-FER. The calculations of Mg-FER and CO-Mg-FER were performed at the periodic DFT level, and the ?CO/rCO correlation was applied for vibrational frequency calculations. The FTIR spectra were interpreted and discussed with theoretical results.