From Ethanolamine Precursor Towards ZnO-How N is Released from the Experimental and Theoretical Points of View

0509152 - ÚFCH JH 2020 RIV CH eng J - Článek v odborném periodiku
Gómez-Núňez, A. - Alonso-Gil, Santiago - López, C. - Roura-Grabulosa, P. - Vila, A.
From Ethanolamine Precursor Towards ZnO-How N is Released from the Experimental and Theoretical Points of View.
Nanomaterials. Roč. 9, č. 10 (2019), č. článku 1415. E-ISSN 2079-4991
Institucionální podpora: RVO:61388955
Klíčová slova: ethanolamine * sol-gel * ZnO precursor
Obor OECD: Physical chemistry
Impakt faktor: 4.324, rok: 2019
Způsob publikování: Open access

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.
Trvalý link: http://hdl.handle.net/11104/0299922