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.
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surface science reports
density-functional theory
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journal of chemical physics
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mechanistic
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Författare
Simon Klacar
Kompetenscentrum katalys
Chalmers, Teknisk fysik, Kemisk fysik
Henrik Grönbeck
Kompetenscentrum katalys
Chalmers, Teknisk fysik, Kemisk fysik
Catalysis Science and Technology
2044-4753 (ISSN) 2044-4761 (eISSN)
Vol. 3 1 183-190Ämneskategorier
Kemiska processer
Annan naturresursteknik
DOI
10.1039/c2cy20343j