چکیده
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Using periodic density functional theory calculations, the
catalytic reduction of NO molecules is studied over a Al- or Si-
anchored graphene oxide (GO). It is found that the epoxy
groups over GO could trap the Al or Si atom with a large
adsorption energy and high diffusion barrier. Both “direct
dissociation” and “dimer” mechanisms are studied for the
reduction of NO molecules to N 2 O over these surfaces.
According to our results, the NO reduction over Al or Si
anchored GO proceeds through a dimer mechanism, due to its
low activation energy. Moreover, the dimer mechanism should
be more favorable than the direct dissociation since the
adsorption energy of the (NO) 2 dimer is found to be larger than
that of a single NO monomer. Besides, the Si-anchored GO
exhibits higher catalytic activity than the Al-anchored one. We
hope that results of present study provide a valuable guidance
on design graphene-based single-atom catalysts to remove
toxic NO molecules.
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