| 1. |
|
|
| 2. |
- Sebelius, Sara, et al.
(författare)
-
Identification of urea decomposition from an SCR perspective : A combination of experimental work and molecular modeling
- 2013
-
Ingår i: Chemical Engineering Journal. - : Elsevier. - 1385-8947 .- 1873-3212. ; 231, s. 220-226
-
Tidskriftsartikel (refereegranskat)abstract
- For the automotive industry selective catalytic reduction (SCR) is the most effective way to get rid of poisonous nitrogen oxides (NOX) in the exhaust. Urea is used as precursor for the reducing agent ammonia. The stricter legislation on NOX emissions for heavy duty vehicles in Euro 6 makes it even more important to optimize the conversion of urea to ammonia.Competing with ammonia formation is the formation of two byproducts commonly observed in the SCR system, biuret and cyanuric acid. These byproducts are formed before the SCR catalyst in the trucks. In the literature different possibilities on the reaction pathway to biuret and cyanuric acid are described. The aim of this study is to understand which of these pathways that is more likely to occur.In this study, the decomposition and synthesis pathways from urea to biuret and cyanuric acid were identified by a combination of laboratory experiments and Density Functional Theory (DFT) calculations. This is the first DFT study on these reactions performed without the influence of a catalyst. Accordingly, this is a study of the reactions where they do occur, before and not over the catalyst. A new gas phase FTIR method for urea and its byproducts was developed.
|
|
| 3. |
- Lind, Hanna, 1974-
(författare)
-
Modulations in Intermetallic Families of Compounds
- 2004
-
Doktorsavhandling (övrigt vetenskapligt/konstnärligt)abstract
- This thesis is based on a study of five distinct intermetallic systems with the aim of expanding the general knowledge of aperiodically modulated crystal structures. Families of compounds that contain a variety of superstructures together with incommensurately modulated structures have been investigated mainly by means of single crystal X-ray diffraction and higher dimensional structure models.A uniform (3+1)-dimensional structure for Bi-Se phases was developed with the composition as a single variable. The structure description is based on a cubic NaCl type structure with homoatomic layer stackings. It is shown by computational modelling that the formation energies of bismuth selenides with more than 40 at. % Bi are close to zero, a result that supports the idea of a continuous series of stackings corresponding to an ordered solid solution of Bi in Bi2Se3.The Nowotny chimney-ladder structures are described with a (3+1)-dimensional composite structure, valid for all such compounds regardless of the included elements, the composition or the valence electron concentration. A new member is added to this family by the ZrBi1.62 compound. The modulation is believed to arise as a secondary effect of the criteria of a fixed electron count.A symmetry analysis is presented for the RE1+ε(MB)4 (RE = rare earth elements, M = iron metal elements) family of compounds and a uniform (3+1)-dimensional composite structure description has been developed. The modulation may be due to the presence of unusually short contacts between the RE channel atoms, giving rise to a rotational modulation of the (MB)4 tetraederstern chains.A (3+1)-dimensional incommensurate structure has been determined for the novel δ1 – CoZn compound. The structure displays a unique assembly of fused icosahedra and the modulation is induced by geometric strain.The structure of the K(PtSi)4 compound was re-determined. Despite a close kinship with the RE1+ε(MB)4 compounds, this structure is not modulated.
|
|
| 4. |
|
|
| 5. |
|
|
| 6. |
|
|
| 7. |
|
|
| 8. |
|
|
| 9. |
|
|
| 10. |
|
|
