Highlights
April 2, 2015
Zeolite-catalyzed hydrolysis: DFT/DFTB calculations
The catalytic hydrolysis of propylene oxide in ZSM-5 was investigated using multi-layered ADF/DFTB calculations with QUILD. Using dispersion-corrected DFT (BP86-D3) at the high level and third-order DFTB (DFTB3) at the low level, both monopropylene glycol and dipropylene glycol are preferentially formed via a concerted mechanism, with a lower barrier for the formation of monopropylene glycol. Selectivity could be further increased by reducing the pore size to disfavor dipropylene glycol formation.
Multi-layer DFT/DFTB set-up and product flow (top) and concerted reaction pathway in ZSM-5 for monopropylene glycol formation
