From ethanolamine precursor towards ZnO - How N is released from the experimental and theoretical points of view
| Autor: | Pere Roura-Grabulosa, Concepción López, Santiago Alonso-Gil, Anna Vilà, Alberto Gómez-Núñez |
|---|---|
| Přispěvatelé: | Universitat de Barcelona |
| Jazyk: | angličtina |
| Rok vydání: | 2019 |
| Předmět: |
Car–Parrinello molecular dynamics
ethanolamine Denticity General Chemical Engineering Dimer Òxid de zinc 02 engineering and technology Molecular dynamics 010402 general chemistry 01 natural sciences Article lcsh:Chemistry chemistry.chemical_compound Ethanolamine Deprotonation Polymer chemistry Zinc oxide sol-gel General Materials Science Dinàmica molecular Metadynamics Etanolamines Nanostructured materials ZnO precursor Ethanolamines DEM 021001 nanoscience & nanotechnology Decomposition 0104 chemical sciences Monomer lcsh:QD1-999 chemistry Materials nanoestructurats CPMD 0210 nano-technology |
| Zdroj: | Nanomaterials Nanomaterials, 2019, vol. 9, núm. 10, p. 1415 Articles publicats (D-F) DUGiDocs – Universitat de Girona instname Nanomaterials, Vol 9, Iss 10, p 1415 (2019) Recercat. Dipósit de la Recerca de Catalunya Dipòsit Digital de la UB Universidad de Barcelona Volume 9 Issue 10 |
| Popis: | This work presents experimental and computational studies on ZnO formation after decomposition of a sol-gel precursor containing ethanolamine and Zn(II) acetate. The structural modifications suffered during decomposition of the monomeric and dimeric Zn(II) complexes formed, containing bidentate deprotonated ethanolamine and acetato ligands, have been described experimentally and explained via Car-Parrinello Molecular Dynamics. Additional metadynamics simulations provide an overview of the dimer evolution by the cleavage of the Zn&ndash N bond, the structural changes produced and their effects on the Zn(II) environment. The results provide conclusive evidence of the relevance of ethanolamine used as a stabilizer in the formation of ZnO. |
| Databáze: | OpenAIRE |
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