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H-2 dissociation over Ag/Al2O3: the first step in hydrogen assisted selective catalytic reduction of NOx

Simon Klacar (Institutionen för teknisk fysik, Kemisk fysik ; Kompetenscentrum katalys (KCK)) ; Henrik Grönbeck (Institutionen för teknisk fysik, Kemisk fysik ; Kompetenscentrum katalys (KCK))
Catalysis Science & Technology (2044-4753). Vol. 3 (2013), 1, p. 183-190.
[Artikel, refereegranskad vetenskaplig]

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.

Nyckelord: gamma-alumina surfaces, generalized gradient approximation, density-functional theory, in-situ ftir, silver-alumina, mechanistic, aspects, nitric-oxide, hydrocarbons, adsorption, oxygen, lley b, 1990, journal of chemical physics, v92, p508, ristmann k, 1988, surface science reports, v9, p1



Denna post skapades 2013-01-08.
CPL Pubid: 169520

 

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Institutioner (Chalmers)

Institutionen för teknisk fysik, Kemisk fysik (1900-2015)
Kompetenscentrum katalys (KCK)

Ämnesområden

Katalys
Miljöteknik

Chalmers infrastruktur

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First Principles Calculations for NOx Reduction over Ag/Al2O3