@article{Agarwal2015,
abstract = {Density functional theory is used to determine differences in hydrogen abstraction and ammonia binding energies between two zeolites (BEA and MFI-type) and two $\alpha$-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 $\alpha$-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.},
author = {Agarwal, Vishal and Metiu, Horia},
doi = {10.1021/acs.jpcc.5b04171},
journal = {Journal of Physical Chemistry C},
number = {28},
pages = {16106--16114},
title = {{Hydrogen Abstraction Energies and Ammonia Binding to BEA, ZSM-5, and $\alpha$-Quartz Doped with Al, Sc, B, or Ga}},
volume = {119},
year = {2015}
}