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Still has to be updated to reflect Alexei's new assignment. Still zeolites, put now oriented towards processing.
One of the possible ways is its catalytic decomposition. The problem
here is that oxygen and water inhibit N2O decomposition on most known
catalysts. The present project is devoted to development of a catalyst
which will efficiently decompose N2O at a temperatures 200-500 C and will
not be poisoned by O2 and H2O. The proposed systems include transition
metals on a support. First stage of the project includes quantum chemical
calculations of reagents interaction with catalytic active sites and is
aimed at finding general pattern of this interaction as well as at finding
out why water and oxygen inhibit N2O decomposition. The systems to study
include Fe, Co, Rh, Ru, and maybe other metals supported on zeolites and
metal oxides. A number of cluster models is already proposed, containing
iron incorporated in zeolite surrounding. We suppose to calculate interaction
of the clusters with N2O and H2O and desorption of molecular oxygen. The
quantum-chemical methods involved are primarily those based on DFT. The
ADF program is supposed to be used in the calculations. However, should
it be necessary, other programs, such as Gaussian, VASP (for periodic
crystal calculations), etc., will be employed.
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