Distinguishing between bulk and edge hydroxyl vibrational properties of 2 : 1 phyllosilicates via deuteration

Abstract

Observation of vibrational properties of phyllosilicate edges via a combined molecular modeling and experimental approach was performed. Deuterium exchange was utilized to isolate edge vibrational modes from their internal counterparts. The appearance of a specific peak within the broader D₂O band indicates the presence of deuteration on the edge surface, and this peak is confirmed with the simulated spectra. These results are the first to unambiguously identify spectroscopic features of phyllosilicate edge sites.