Theoretical study of the interaction between C2H5OH and mordenite zeolite by periodic density functional theory method

The interaction of a single ethanol with pure‐silica and acid mordenite (MOR) has been investigated using density functional theory. Different interaction modes have been studied for three acid sites. All initial structures have been optimized by minimizing the total energy with respect to all lattice parameters and to the atomic coordinates. The nature of the ethanol–acid site complex has been discussed in detail. The strength of the adsorption is directly correlated to the local structural distortion of the MOR framework, especially of the acid site. By using partial density of states method, a detail in the distribution of density of states (orbital) has been obtained. An analysis of the differential charges has been performed, indicating substantial polarization effects for the acid site and for the ethanol molecule as well. Finally, the red‐shift of the harmonic OH stretching frequencies due to the interaction has been estimated. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011