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- Hellman, Anders, 1974, et al.
(författare)
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Ammonia Synthesis: State of the Bellwether Reaction
- 2013
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Ingår i: Comprehensive Inorganic Chemistry II (Second Edition): From Elements to Applications. - 9780080965291 ; 7, s. 459-474
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Bokkapitel (övrigt vetenskapligt/konstnärligt)abstract
- Catalytic ammonia synthesis has been judged to be one of mankind's greatest scientific achievements during the twentieth century. The socioeconomic implications of producing ammonia industrially have been a strong driving force, and this development has spurred a range of new discoveries within physics, chemistry, and chemical engineering. In this chapter, we describe how it has been possible in recent years to provide a full understanding of the catalytic ammonia synthesis reaction at the atomic level through the combined use of experiments and quantum mechanical electronic structure calculations, thus clearly showing many of the reasons why ammonia synthesis has been, and still is, the bellwether reaction in heterogeneous catalysis.
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| 2. |
- Kelkkanen, A.K., et al.
(författare)
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van der Waals effect in weak adsorption affecting trends in adsorption, reactivity, and the view of substrate nobility
- 2011
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Ingår i: Physical Review B - Condensed Matter and Materials Physics. - 2469-9950 .- 2469-9969. ; 83:11
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Tidskriftsartikel (refereegranskat)abstract
- The ubiquitous van der Waals (vdW) force, particularly discernible in weak adsorption, is studied on noble and transition metals. In calculations with the vdW density functional (DF) [ M. Dion et al., Phys. Rev. Lett. 92, 246401 (2004)], the atomic structure near the adsorption site is systematically varied, including dense fcc(111) surface, adatom, pyramid, and step defects. In weak adsorption the vdW force (i) is shown necessary to account for, (ii) is sizable, (iii) has a strong spatial variation, relevant for adsorption on surface defects, (iv) changes reaction rules, and (v) changes adsorption trends in agreement with experimental data. Traditional physisorption theory is also given support and interpretation.
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