Ditapis dengan
Towards an understanding of promoter action in heterogeneously catalyzed ethe…
Abstract. A detailed theoretical study is presented focusing on the role of halogens as promoters for the silvercatalyzed partial oxidation of ethylene to the epoxide (EO) and, in particular, aiming to understand why Cl is best. The study is based on periodic density functional theory calculations carried out for the reaction between ethene and atomic oxygen on the Ag(111) surface, taken as a …
- Edisi
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- ISBN/ISSN
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- Deskripsi Fisik
- Journal of Catalysis 260 (2008) 380–383
- Judul Seri
- Journal of Catalysis
- No. Panggil
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Catalyst size matters: Tuning the molecular mechanism of the water–gas shif…
Abstract. The molecular mechanism of the water–gas shift reaction catalyzed by titanium carbide compounds was studied using a density functional approach. Three different catalyst models have been considered: the extended TiC(001) surface, the Ti8C12 MetCar, and a Ti14C13 nanoparticle. Adsorption of reactants, intermediates, and products occurs on different sites, demonstrating the chemic…
- Edisi
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- ISBN/ISSN
- 00219517
- Deskripsi Fisik
- Journal of Catalysis 260 (2008) 103–112
- Judul Seri
- Journal of Catalysis
- No. Panggil
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