The
characteristics of NO
x
(NO and
NO2) and NH3 adsorptions and their impacts on
As2O3 adsorption on γ-Al2O3 are essential for the development of catalyst protection
technologies in the selective catalytic reduction (SCR) process. Mechanisms
of the mentioned adsorption processes are calculated via density functional
theory (DFT) in this study so as to reveal adsorption structures and
other features. According to DFT calculation results, both NO
x
and NH3 could convert the physisorption
structures from oxygen atoms of the first layer to chemisorption structures
(with only one exception). In the meantime, other original
chemisorption structures still belong to chemisorption even though
their adsorption energies decrease a little. This phenomenon resulted
from the different adsorption positions of NO
x
and NH3 on the surface of γ-Al2O3 and the changes of band structures incurred by the
significantly increased electronegativity and nearby hydrogen bonds.
Contents of this study could provide helpful information for understanding
the behavior of γ-Al2O3 in the context
of the SCR process.