H-2 dissociation over Ag/Al2O3: the first step in hydrogen assisted selective catalytic reduction of NOx
Artikel i vetenskaplig tidskrift, 2013
Hydrogen assisted selective catalytic reduction of NOx over Ag/Al2O3 with either hydrocarbons or ammonia as reducing agents is an emerging technology for lean NOx reduction. Herein, we present a density functional theory study of H-2 dissociation over a representative set of sites present on the Ag/Al2O3 catalyst. Whereas H-2 dissociation over supported Ag ions and oxidized Ag surfaces is found to be facile, dissociation over metallic Ag, defect free Al2O3 and alumina-supported Ag is associated with high barriers. The results are rationalized by analysis of the electronic structure.
gamma-alumina surfaces
oxygen
v92
lley b
1988
surface science reports
density-functional theory
in-situ ftir
journal of chemical physics
aspects
silver-alumina
generalized gradient approximation
p508
hydrocarbons
ristmann k
nitric-oxide
adsorption
p1
1990
mechanistic
v9
Författare
Simon Klacar
Kompetenscentrum katalys (KCK)
Chalmers, Teknisk fysik, Kemisk fysik
Henrik Grönbeck
Kompetenscentrum katalys (KCK)
Chalmers, Teknisk fysik, Kemisk fysik
Catalysis Science and Technology
2044-4753 (ISSN) 2044-4761 (eISSN)
Vol. 3 1 183-190Ämneskategorier (SSIF 2011)
Kemiska processer
Annan naturresursteknik
DOI
10.1039/c2cy20343j