Experimental and QM/MM investigation of the hydrated silica surface reactivity

The interaction of a series of molecular probes (O3, H2S, CO, NH3, (CH3)2CO, C5H5N and CH3CN) with the hydrated SiO2 surface has been investigated by QM/MM calculations and diffuse reflectance infrared Fourier transform spectroscopy. Theoretical estimates of O-H stretchings are shown to be improved by a new treatment of the molecular mechanics part of the model. Such a result is encouraging for the application of the adopted approach to other systems.