2026-04-18T04:39:50Zhttps://recercat.cat/oai/request

oai:recercat.cat:10256/171792024-06-18T11:50:39Zcom_2072_452955com_2072_2054col_2072_453063

2024-06-18T11:50:38Z urn:hdl:10256/17179 From Ethanolamine Precursor Towards ZnO—How N Is Released from the Experimental and Theoretical Points of View Gómez Núñez, Alberto Alonso Gil, Santiago López, Concepción Roura Grabulosa, Pere Vilà, Anna Etanolamines Ethanolamines DEM Materials nanoestructurats Nanostructured materials Dades associades a l'article publicat a la revista 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–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 2024-06-18T11:50:38Z 2024-06-18T11:50:38Z 2019-10-03 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion peer-reviewed http://hdl.handle.net/10256/17179 info:eu-repo/semantics/altIdentifier/doi/10.3390/nano9101415 info:eu-repo/semantics/altIdentifier/eissn/2079-4991 Attribution 4.0 International http://creativecommons.org/licenses/by/4.0/ info:eu-repo/semantics/openAccess MDPI (Multidisciplinary Digital Publishing Institute) Nanomaterials, 2019, vol. 9, núm. 10, p. 1415 Articles publicats (D-F)