Transformation of hydroxyl nests in microporous aluminosilicates upon annealing

Computer modelling techniques based on density functional theory are applied to modelling the structures and energies of key defect species in microporous aluminosilicates. We focus on dehydroxylation and dehydrogenation reactions of 'hydroxyl nest' defects (silicon vacancies saturated by hydroxyl groups). Our calculations chart the mechanisms and energetics of the transformation of these defects, which are introduced during the synthesis and processing of these materials.