A quantum chemical study of nitric oxide reduction by ammonia (SCR reaction) on V2O5 catalyst surface

Elementary steps of the catalytic NOx reduction with NH3: Cluster studies on reaction paths and energetics at vanadium oxide substrate

“…In contrast to experimental results previous theoretical studies investigating NH 3 adsorption at the perfect V 2 O 5 (010) surface could only verify the presence of one strongly bound NH 4 + species [12][13][14][15][16][17][18][19] . Obviously, important details of the reaction mechanism have not yet been unveiled and essential questions, e.g.…”

“…This includes hydrogen, nitrogen, NO, ammonia, as well as NH x species, x= 1, 2, 4 generated by (de)hydrogenation processes at the surface. Going beyond previous theoretical studies by others [12][13][14][15][16][17][18][19] where only sections of the perfect V 2 O 5 (010) surface have been examined, we considered also models for sections of the reduced surface due to oxygen vacancies. Our theoretical study showed that surface reduction strongly affects the adsorption properties and reduced sites may play an important role for the SCR reaction.…”

Catalysis for NOx abatement

“…A recent density-functional theoretical calculation shows that on V 2 O 9 H 8 cluster surface, SCR reaction is initiated more favorably by the ammonia activation on Brønsted acidic V-OH site, where NH 4+ ion is formed. Then with interaction with gaseous NO, NH 2 NO adduct is formed, which decomposes into N 2 and H 2 O [145].…”

Understanding Catalytic Reactions over Zeolites: A Density Functional Theory Study of Selective Catalytic Reduction of NOx by NH3 over Cu-SAPO-34

“…On traditional NH 3 -SCR catalysts (e.g. MnO 2 and V 2 O 5 ), it is possible for NH 3 to donate one H to surface O with a reasonable barrier, 42,43 but such a pathway is not practical here since the H accepting ability of zeolite framework is inferior to that of oxides.…”