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

in-situ ftir

journal of chemical physics

aspects

silver-alumina

generalized gradient approximation

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hydrocarbons

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nitric-oxide

adsorption

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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. 3 183-190

Ämneskategorier

Kemiska processer

Annan naturresursteknik

DOI

10.1039/c2cy20343j