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- W2014584116 abstract "Abstract Density functional theory (DFT) calculations were carried out on a vanadium oxide cluster containing four vanadium atoms to probe the mechanism of the selective catalytic reduction (SCR) of NO with ammonia. The interaction of ammonia with Bronsted acid sites on this V 4 -cluster leads to the formation of NH 4 species bonded to two vanadyl (VO) groups, with a bonding energy of −110 kJ/mol. This adsorbed NH 4 species reacts with NO in a series of steps to form an adsorbed NH 2 NO species, which subsequently undergoes decomposition to form N 2 , H 2 O, and a reduced vanadium oxide cluster (V 4 H). The latter reaction occurs via a series of hydrogen-transfer steps by a “push–pull” mechanism with adjacent VO and VOH groups on the vanadium oxide cluster. The rate limiting process in this conversion of NO and NH 3 to give N 2 , H 2 O, and V 4 H involves the reaction of an adsorbed NH 3 NHO adduct to form NH 2 NO species. The transition state of this step may be stabilized through hydrogen bonding with surrounding vanadia and/or titania moieties." @default.
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- W2014584116 date "2003-01-25" @default.
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- W2014584116 title "Density functional theory studies of mechanistic aspects of the SCR reaction on vanadium oxide catalysts" @default.
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- W2014584116 doi "https://doi.org/10.1016/s0021-9517(02)00031-3" @default.
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