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Hydrogen Abstraction Energies and Ammonia Binding to BEA, ZSM-5, and α‑Quartz Doped with Al, Sc, B, or Ga

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Density functional theory is used to determine differences in hydrogen abstraction and ammonia binding energies between two zeolites (BEA and MFI-type) and two α-quartz surfaces doped with Al, B, Sc, or Ga. One of the questions we wanted to answer is whether the fact that zeolite cages are made of a silica monolayer plays any role in their catalytic activity. We find no important difference. Doped α-quartz has acid hydroxyls such as those in zeolites; however, their density is very low, and doped quartz is not a shape selective catalyst. Therefore, the doped silica examined here is an inferior acid catalyst when compared to BEA or MFI.

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