Open AccessMechanism of Propane Adsorption and the Following NOx Reduction over an In/BEA Catalyst: A Computational Study
Author(s) -
Tianjiao Guo,
Hua Pan,
Erhao Gao,
Xuming Zhang,
Yi He
Publication year - 2022
Publication title -
acs omega
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.779
H-Index - 40
ISSN - 2470-1343
DOI - 10.1021/acsomega.1c06414
Subject(s) - propane , catalysis , adsorption , methane , chemistry , hydrocarbon , zeolite , enthalpy , inorganic chemistry , organic chemistry , thermodynamics , physics
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 NO 2 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 NO 2 could not be directly activated on the propane adsorbed catalyst, indicating that the process may be complicated. In addition, propane reduces the NO or NO 2 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.