To expand the knowledge
on hydrocarbon selective catalytic reduction
(SCR) and follow the research steps of methane-SCR and propane-SCR
in our previous work, we studied the characteristics of propane adsorption
on In/BEA zeolite, explored the NO and NO2 activation process
on a propane adsorbed catalyst, and calculated the reaction enthalpy
of two reaction pathways. Results showed that O site in the L-model
(the [InO]+/BEA structure) was the main active site in
the adsorption process, and any of the carbon atoms in the propane
molecule could react with it, with a lower adsorption energy than
methane (−3.20 vs −2.98 eV). Also, NO or NO2 could not be directly activated on the propane adsorbed catalyst,
indicating that the process may be complicated. In addition, propane
reduces the NO or NO2 molecule with two different pathways
and the final products were less stable than those of methane (−5.6
vs −20 eV). These results could explain the fact that propane
and methane had different reaction temperatures and would further
deepen our understanding of the propane-SCR process.