DOI: 10.1039/d6cp00804f ISSN: 1463-9076
Formation, structure and dynamics of hydroxyl nest defects in zeolites
Alec W. Desmoutier, Jingcheng Guan, Jamal Abdul Nasir, Thomas W. Keal, You Lu, C. Richard A. Catlow, Alexey A. SokolQM/MM simulations show hydroxyl nest formation is exothermic in ZSM-5, FAU and quartz (CHA near-neutral), while subsequent proton rotation is favoured over inter-oxygen transfer, with a barrier nearly 40% lower (0.77 vs. 1.29 eV).