H-2 dissociation over Ag/Al2O3: the first step in hydrogen assisted selective catalytic reduction of NOx
Journal article, 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.
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1988
surface science reports
density-functional theory
in-situ ftir
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aspects
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generalized gradient approximation
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hydrocarbons
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adsorption
p1
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mechanistic
v9
Author
Simon Klacar
Competence Centre for Catalysis (KCK)
Chalmers, Applied Physics, Chemical Physics
Henrik Grönbeck
Competence Centre for Catalysis (KCK)
Chalmers, Applied Physics, Chemical Physics
Catalysis Science and Technology
2044-4753 (ISSN) 2044-4761 (eISSN)
Vol. 3 1 183-190Subject Categories
Chemical Process Engineering
Other Environmental Engineering
DOI
10.1039/c2cy20343j