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Computational Studies of Transition Metal Nanoalloys
The focus of this thesis is the computational modelling of transition metal bimetallic (nanoalloy) clusters. More specifically, the study of Pd-Pt, Ag-Pt, Au-Au and Pd-Au as a few tens of atoms in the gas phase. The author used a combination of global optimization techniques - coupled with a Gupta-t...
| Clasificación: | Libro Electrónico |
|---|---|
| Autor principal: | |
| Autor Corporativo: | |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
Berlin, Heidelberg :
Springer Berlin Heidelberg : Imprint: Springer,
2011.
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| Edición: | 1st ed. 2011. |
| Colección: | Springer Theses, Recognizing Outstanding Ph.D. Research,
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| Temas: | |
| Acceso en línea: | Texto Completo |
MARC
| LEADER | 00000nam a22000005i 4500 | ||
|---|---|---|---|
| 001 | 978-3-642-18012-5 | ||
| 003 | DE-He213 | ||
| 005 | 20220119161430.0 | ||
| 007 | cr nn 008mamaa | ||
| 008 | 110428s2011 gw | s |||| 0|eng d | ||
| 020 | |a 9783642180125 |9 978-3-642-18012-5 | ||
| 024 | 7 | |a 10.1007/978-3-642-18012-5 |2 doi | |
| 050 | 4 | |a QD450-801 | |
| 072 | 7 | |a PNRP |2 bicssc | |
| 072 | 7 | |a SCI013050 |2 bisacsh | |
| 072 | 7 | |a PNRP |2 thema | |
| 082 | 0 | 4 | |a 541.2 |2 23 |
| 100 | 1 | |a Borbón, Lauro Oliver Paz. |e author. |4 aut |4 http://id.loc.gov/vocabulary/relators/aut | |
| 245 | 1 | 0 | |a Computational Studies of Transition Metal Nanoalloys |h [electronic resource] / |c by Lauro Oliver Paz Borbón. |
| 250 | |a 1st ed. 2011. | ||
| 264 | 1 | |a Berlin, Heidelberg : |b Springer Berlin Heidelberg : |b Imprint: Springer, |c 2011. | |
| 300 | |a XVI, 156 p. |b online resource. | ||
| 336 | |a text |b txt |2 rdacontent | ||
| 337 | |a computer |b c |2 rdamedia | ||
| 338 | |a online resource |b cr |2 rdacarrier | ||
| 347 | |a text file |b PDF |2 rda | ||
| 490 | 1 | |a Springer Theses, Recognizing Outstanding Ph.D. Research, |x 2190-5061 | |
| 505 | 0 | |a Introduction -- Theoretical Background and Methodology -- 34-atom Pd-Pt Clusters -- 98 atom Pd-Pt nanoalloys -- 38-atom binary clusters -- Chemical ordering of 34-atom Pd-Pt nanoalloys -- Theoretical study of Pd-Au clusters -- Chemisorption on metal clusters and nanoalloys -- Conclusions and Future Work. | |
| 520 | |a The focus of this thesis is the computational modelling of transition metal bimetallic (nanoalloy) clusters. More specifically, the study of Pd-Pt, Ag-Pt, Au-Au and Pd-Au as a few tens of atoms in the gas phase. The author used a combination of global optimization techniques - coupled with a Gupta-type empirical many-body potential - and Density Functional Theory (DFT) calculations to study the structures, bonding and chemical ordering, as well as investigate the chemisorptions of hydrogen and carbon monoxide on bimetallic clusters. This research is highly relevant to experimental catalytic studies and has resulted in more than seven publications in international journals. | ||
| 650 | 0 | |a Chemistry, Physical and theoretical. | |
| 650 | 0 | |a Nanochemistry. | |
| 650 | 0 | |a Catalysis. | |
| 650 | 1 | 4 | |a Theoretical Chemistry. |
| 650 | 2 | 4 | |a Nanochemistry. |
| 650 | 2 | 4 | |a Catalysis. |
| 710 | 2 | |a SpringerLink (Online service) | |
| 773 | 0 | |t Springer Nature eBook | |
| 776 | 0 | 8 | |i Printed edition: |z 9783642180118 |
| 776 | 0 | 8 | |i Printed edition: |z 9783642267628 |
| 776 | 0 | 8 | |i Printed edition: |z 9783642180132 |
| 830 | 0 | |a Springer Theses, Recognizing Outstanding Ph.D. Research, |x 2190-5061 | |
| 856 | 4 | 0 | |u https://doi.uam.elogim.com/10.1007/978-3-642-18012-5 |z Texto Completo |
| 912 | |a ZDB-2-CMS | ||
| 912 | |a ZDB-2-SXC | ||
| 950 | |a Chemistry and Materials Science (SpringerNature-11644) | ||
| 950 | |a Chemistry and Material Science (R0) (SpringerNature-43709) | ||