The Influence of Alcohols in Driving the Morphology of Magnesium Chloride Nanocrystals. Issue 10 (21st April 2017)

• Record Type: Journal Article
• Authors: Thushara, K. S.; D'Amore, Maddalena; Piovano, Alessandro; Bordiga, Silvia; Groppo, Elena
• Is Part Of: ChemCatChem. Volume 9:Issue 10(2017)
• Page Start: 1782
• Page End: 1787
• Publication Date: 2017-04-21
• Subjects: density functional calculations -- IR spectroscopy -- magnesium chloride -- nanocrystals -- Ziegler–Natta catalysts; Catalysis -- Periodicals; 541.39505
• DOI: 10.1002/cctc.201700101
• Languages: English
• ISSNs: 1867-3880

Abstract

Abstract: MgCl2 nanocrystals prepared in the presence of methanol and ethanol were characterized by complementing surface‐science tools with a systematic quantum‐mechanical investigation of the stability order (in terms of Gibbs free energy) of different MgCl2 surfaces in the presence of the two alcohols. Both alcohols drastically change the overall stability and the stability order of the exposed surfaces, mainly as a consequence of the entropic contribution to the Gibbs free energy, hence inhibiting or promoting crystal growth in certain directions. The environment‐dependent occurrence of the MgCl2 surfaces may influence the structure and properties of the supported Ti x Cl4− x sites in the MgCl2 /TiCl4 precatalyst, which has important implications in the design of morphologically controlled Ziegler–Natta catalysts. Abstract : The effects of alcohol : Calculations at the DFT‐D level coupled with FTIR spectroscopy of CO adsorbed at 100 K allows the morphology of disordered MgCl2 nanocrystals formed in the presence of different alcohols as Lewis bases to be predicted and validated.